tert-butyl 4-[[2-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-4-methylphenyl]methyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;2-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-4-methylbenzaldehyde

C44H70N6O7 — CID 158172946

IUPACtert-butyl 4-[[2-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-4-methylphenyl]methyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;2-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-4-methylbenzaldehyde
SMILESCC(C)(C)OC(=O)N1CCNCC1.Cc1ccc(C=O)c(N2CC[C@H](CO)C2)c1.Cc1ccc(CN2CCN(C(=O)OC(C)(C)C)CC2)c(N2CC[C@H](CO)C2)c1
InChIInChI=1S/C22H35N3O3.C13H17NO2.C9H18N2O2/c1-17-5-6-19(20(13-17)25-8-7-18(14-25)16-26)15-23-9-11-24(12-10-23)21(27)28-22(2,3)4;1-10-2-3-12(9-16)13(6-10)14-5-4-11(7-14)8-15;1-9(2,3)13-8(12)11-6-4-10-5-7-11/h5-6,13,18,26H,7-12,14-16H2,1-4H3;2-3,6,9,11,15H,4-5,7-8H2,1H3;10H,4-7H2,1-3H3/t18-;11-;/m00./s1
InChIKeyFXRHDADBJRTQNU-UCNZBORXSA-N
MW795.08 g/mol
LogP5.32
Rot. Bonds7

About tert-butyl 4-[[2-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-4-methylphenyl]methyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;2-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-4-methylbenzaldehyde

tert-butyl 4-[[2-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-4-methylphenyl]methyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;2-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-4-methylbenzaldehyde (PubChem CID 158172946) has the molecular formula C44H70N6O7 and a molecular weight of 795.08 g/mol. Its IUPAC name is tert-butyl 4-[[2-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-4-methylphenyl]methyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;2-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-4-methylbenzaldehyde.

Molecular Properties

Compound Nametert-butyl 4-[[2-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-4-methylphenyl]methyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;2-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-4-methylbenzaldehyde
PubChem CID158172946
Molecular FormulaC44H70N6O7
Molecular Weight795.08 g/mol
Exact Mass794.53
IUPAC Nametert-butyl 4-[[2-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-4-methylphenyl]methyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;2-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-4-methylbenzaldehyde
SMILESCC(C)(C)OC(=O)N1CCNCC1.Cc1ccc(C=O)c(N2CC[C@H](CO)C2)c1.Cc1ccc(CN2CCN(C(=O)OC(C)(C)C)CC2)c(N2CC[C@H](CO)C2)c1
InChIInChI=1S/C22H35N3O3.C13H17NO2.C9H18N2O2/c1-17-5-6-19(20(13-17)25-8-7-18(14-25)16-26)15-23-9-11-24(12-10-23)21(27)28-22(2,3)4;1-10-2-3-12(9-16)13(6-10)14-5-4-11(7-14)8-15;1-9(2,3)13-8(12)11-6-4-10-5-7-11/h5-6,13,18,26H,7-12,14-16H2,1-4H3;2-3,6,9,11,15H,4-5,7-8H2,1H3;10H,4-7H2,1-3H3/t18-;11-;/m00./s1
InChIKeyFXRHDADBJRTQNU-UCNZBORXSA-N
XLogP5.32
TPSA138.36 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500795.08
LogP ≤ 55.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze tert-butyl 4-[[2-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-4-methylphenyl]methyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;2-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-4-methylbenzaldehyde with MolForge

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Related Compounds

tert-butyl 4-[[2-(4-methoxypiperidin-1-yl)-4-methylphenyl]methyl]piperazine-1-carboxylate
CID 159125056
tert-butyl 4-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate;1-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazine
CID 158931269
tert-butyl 2-[4-(2-formyl-5-methylphenyl)piperidin-1-yl]acetate;1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[4-methyl-2-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidin-4-yl]phenyl]methyl]piperazine-1-carboxylate;1,1,1,3,3,3-hexafluoropropan-2-yl piperazine-1-carboxylate
CID 160539998
tert-butyl 4-[(5-methyl-2-pyrrolidin-1-ylphenyl)methyl]piperazine-1-carboxylate;1-[(5-methyl-2-pyrrolidin-1-ylphenyl)methyl]piperazine;2,2,2-trifluoroacetic acid
CID 161240197
tert-butyl 4-[[4-methyl-2-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methyl]piperazine-1-carboxylate;2-[5-methyl-2-(piperazin-1-ylmethyl)phenoxy]-1-pyrrolidin-1-ylethanone
CID 158060276
tert-butyl 4-[4-[7-[3-(hydroxymethyl)pyrrolidin-1-yl]-2-methylthieno[3,2-b]pyridin-5-yl]phenyl]piperazine-1-carboxylate
CID 177173027
tert-butyl 4-[[4-chloro-2-[3-(4-chlorobutanoylamino)pyrrolidin-1-yl]phenyl]methyl]piperazine-1-carboxylate
CID 145157492
tert-butyl 2-[3-(2-formyl-5-methylphenyl)pyrazol-1-yl]acetate;1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[4-methyl-2-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrazol-3-yl]phenyl]methyl]piperazine-1-carboxylate;1,1,1,3,3,3-hexafluoropropan-2-yl piperazine-1-carboxylate
CID 158585963
1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-[4-(dimethylcarbamoyl)piperidin-1-yl]-4-methylphenyl]methyl]piperazine-1-carboxylate
CID 122549383
tert-butyl 4-amino-4-methylpiperidine-1-carboxylate;tert-butyl 4-methyl-4-[2-(4-methyl-2-morpholin-4-ylphenyl)ethyl]piperidine-1-carboxylate;4-methyl-2-morpholin-4-ylbenzaldehyde
CID 162176220
1,1,1-trifluoropropan-2-yl 4-[(4-methyl-2-pyrrolidin-1-ylphenyl)methyl]piperazine-1-carboxylate
CID 134412839
tert-butyl 4-[[4-methyl-2-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methyl]piperazine-1-carboxylate
CID 158060277

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[2-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-4-methylphenyl]methyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;2-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-4-methylbenzaldehyde?
The IUPAC name of tert-butyl 4-[[2-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-4-methylphenyl]methyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;2-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-4-methylbenzaldehyde (CID 158172946) is tert-butyl 4-[[2-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-4-methylphenyl]methyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;2-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-4-methylbenzaldehyde.
What is the SMILES notation for tert-butyl 4-[[2-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-4-methylphenyl]methyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;2-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-4-methylbenzaldehyde?
The canonical SMILES for tert-butyl 4-[[2-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-4-methylphenyl]methyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;2-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-4-methylbenzaldehyde is CC(C)(C)OC(=O)N1CCNCC1.Cc1ccc(C=O)c(N2CC[C@H](CO)C2)c1.Cc1ccc(CN2CCN(C(=O)OC(C)(C)C)CC2)c(N2CC[C@H](CO)C2)c1.
What is the InChIKey of tert-butyl 4-[[2-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-4-methylphenyl]methyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;2-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-4-methylbenzaldehyde?
The InChIKey is FXRHDADBJRTQNU-UCNZBORXSA-N. The full InChI is InChI=1S/C22H35N3O3.C13H17NO2.C9H18N2O2/c1-17-5-6-19(20(13-17)25-8-7-18(14-25)16-26)15-23-9-11-24(12-10-23)21(27)28-22(2,3)4;1-10-2-3-12(9-16)13(6-10)14-5-4-11(7-14)8-15;1-9(2,3)13-8(12)11-6-4-10-5-7-11/h5-6,13,18,26H,7-12,14-16H2,1-4H3;2-3,6,9,11,15H,4-5,7-8H2,1H3;10H,4-7H2,1-3H3/t18-;11-;/m00./s1.
What are the key properties of tert-butyl 4-[[2-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-4-methylphenyl]methyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;2-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-4-methylbenzaldehyde?
tert-butyl 4-[[2-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-4-methylphenyl]methyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;2-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-4-methylbenzaldehyde has a molecular weight of 795.08 g/mol, XLogP of 5.32, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[2-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-4-methylphenyl]methyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;2-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-4-methylbenzaldehyde is sourced from PubChem (CID 158172946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).