tert-butyl (3S)-4-[[4-chloro-3-(4-hydroxypiperidin-1-yl)phenyl]methyl]-3-methylpiperazine-1-carboxylate

C22H34ClN3O3 — CID 142482953

IUPACtert-butyl (3S)-4-[[4-chloro-3-(4-hydroxypiperidin-1-yl)phenyl]methyl]-3-methylpiperazine-1-carboxylate
SMILESC[C@H]1CN(C(=O)OC(C)(C)C)CCN1Cc1ccc(Cl)c(N2CCC(O)CC2)c1
InChIInChI=1S/C22H34ClN3O3/c1-16-14-26(21(28)29-22(2,3)4)12-11-25(16)15-17-5-6-19(23)20(13-17)24-9-7-18(27)8-10-24/h5-6,13,16,18,27H,7-12,14-15H2,1-4H3/t16-/m0/s1
InChIKeyVLELOKLBCPTNJA-INIZCTEOSA-N
MW423.99 g/mol
LogP3.74
Rot. Bonds3

About tert-butyl (3S)-4-[[4-chloro-3-(4-hydroxypiperidin-1-yl)phenyl]methyl]-3-methylpiperazine-1-carboxylate

tert-butyl (3S)-4-[[4-chloro-3-(4-hydroxypiperidin-1-yl)phenyl]methyl]-3-methylpiperazine-1-carboxylate (PubChem CID 142482953) has the molecular formula C22H34ClN3O3 and a molecular weight of 423.99 g/mol. Its IUPAC name is tert-butyl (3S)-4-[[4-chloro-3-(4-hydroxypiperidin-1-yl)phenyl]methyl]-3-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-4-[[4-chloro-3-(4-hydroxypiperidin-1-yl)phenyl]methyl]-3-methylpiperazine-1-carboxylate
PubChem CID142482953
Molecular FormulaC22H34ClN3O3
Molecular Weight423.99 g/mol
Exact Mass423.23
IUPAC Nametert-butyl (3S)-4-[[4-chloro-3-(4-hydroxypiperidin-1-yl)phenyl]methyl]-3-methylpiperazine-1-carboxylate
SMILESC[C@H]1CN(C(=O)OC(C)(C)C)CCN1Cc1ccc(Cl)c(N2CCC(O)CC2)c1
InChIInChI=1S/C22H34ClN3O3/c1-16-14-26(21(28)29-22(2,3)4)12-11-25(16)15-17-5-6-19(23)20(13-17)24-9-7-18(27)8-10-24/h5-6,13,16,18,27H,7-12,14-15H2,1-4H3/t16-/m0/s1
InChIKeyVLELOKLBCPTNJA-INIZCTEOSA-N
XLogP3.74
TPSA56.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.99
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[4-chloro-3-(4-hydroxypiperidin-1-yl)phenyl]methyl]-3-methylpiperazine-1-carboxylic acid
CID 146459037
tert-butyl (3S)-4-[(3-bromo-4-chlorophenyl)methyl]-3-methylpiperazine-1-carboxylate
CID 142483084
tert-butyl (3R)-4-[(6-chloro-3-pyridinyl)methyl]-3-methylpiperazine-1-carboxylate
CID 86329298
tert-butyl (3R)-3-methyl-4-(pyridin-4-ylmethyl)piperazine-1-carboxylate
CID 97177200
tert-butyl 3-methyl-4-(pyridin-4-ylmethyl)piperazine-1-carboxylate
CID 71635020
3-[[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]benzoic acid
CID 45072537
tert-butyl (3R)-4-[[4-bromo-3-(methoxymethyl)phenyl]methyl]-3-methylpiperazine-1-carboxylate
CID 170919014
tert-butyl (3S)-4-[(4-bromo-3,5-dimethylphenyl)methyl]-3-methylpiperazine-1-carboxylate
CID 170919256
tert-butyl (3R)-4-benzyl-3-methyl-1,4-diazepane-1-carboxylate
CID 70304372
tert-butyl 4-[2-[4-chloro-3-(4-fluoropiperidin-1-yl)phenyl]ethyl]piperazine-1-carboxylate
CID 135387897
tert-butyl 4-[[3-(2-chloropyrimidin-4-yl)-4-methylphenyl]methyl]-3-methylpiperazine-1-carboxylate
CID 87247322
tert-butyl (3S)-4-[4-[(3S)-4-benzyl-3-methylpiperazin-1-yl]-3-methylphenyl]-3-methylpiperazine-1-carboxylate
CID 53385358

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-4-[[4-chloro-3-(4-hydroxypiperidin-1-yl)phenyl]methyl]-3-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-4-[[4-chloro-3-(4-hydroxypiperidin-1-yl)phenyl]methyl]-3-methylpiperazine-1-carboxylate (CID 142482953) is tert-butyl (3S)-4-[[4-chloro-3-(4-hydroxypiperidin-1-yl)phenyl]methyl]-3-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-4-[[4-chloro-3-(4-hydroxypiperidin-1-yl)phenyl]methyl]-3-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-4-[[4-chloro-3-(4-hydroxypiperidin-1-yl)phenyl]methyl]-3-methylpiperazine-1-carboxylate is C[C@H]1CN(C(=O)OC(C)(C)C)CCN1Cc1ccc(Cl)c(N2CCC(O)CC2)c1.
What is the InChIKey of tert-butyl (3S)-4-[[4-chloro-3-(4-hydroxypiperidin-1-yl)phenyl]methyl]-3-methylpiperazine-1-carboxylate?
The InChIKey is VLELOKLBCPTNJA-INIZCTEOSA-N. The full InChI is InChI=1S/C22H34ClN3O3/c1-16-14-26(21(28)29-22(2,3)4)12-11-25(16)15-17-5-6-19(23)20(13-17)24-9-7-18(27)8-10-24/h5-6,13,16,18,27H,7-12,14-15H2,1-4H3/t16-/m0/s1.
What are the key properties of tert-butyl (3S)-4-[[4-chloro-3-(4-hydroxypiperidin-1-yl)phenyl]methyl]-3-methylpiperazine-1-carboxylate?
tert-butyl (3S)-4-[[4-chloro-3-(4-hydroxypiperidin-1-yl)phenyl]methyl]-3-methylpiperazine-1-carboxylate has a molecular weight of 423.99 g/mol, XLogP of 3.74, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-4-[[4-chloro-3-(4-hydroxypiperidin-1-yl)phenyl]methyl]-3-methylpiperazine-1-carboxylate is sourced from PubChem (CID 142482953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).