tert-butyl 4-[[4-chloro-2-[3-(4-chlorobutanoylamino)pyrrolidin-1-yl]phenyl]methyl]piperazine-1-carboxylate

C24H36Cl2N4O3 — CID 145157492

IUPACtert-butyl 4-[[4-chloro-2-[3-(4-chlorobutanoylamino)pyrrolidin-1-yl]phenyl]methyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(Cc2ccc(Cl)cc2N2CCC(NC(=O)CCCCl)C2)CC1
InChIInChI=1S/C24H36Cl2N4O3/c1-24(2,3)33-23(32)29-13-11-28(12-14-29)16-18-6-7-19(26)15-21(18)30-10-8-20(17-30)27-22(31)5-4-9-25/h6-7,15,20H,4-5,8-14,16-17H2,1-3H3,(H,27,31)
InChIKeyVDRPVLMKCWWIJT-UHFFFAOYSA-N
MW499.48 g/mol
LogP4.11
Rot. Bonds7

About tert-butyl 4-[[4-chloro-2-[3-(4-chlorobutanoylamino)pyrrolidin-1-yl]phenyl]methyl]piperazine-1-carboxylate

tert-butyl 4-[[4-chloro-2-[3-(4-chlorobutanoylamino)pyrrolidin-1-yl]phenyl]methyl]piperazine-1-carboxylate (PubChem CID 145157492) has the molecular formula C24H36Cl2N4O3 and a molecular weight of 499.48 g/mol. Its IUPAC name is tert-butyl 4-[[4-chloro-2-[3-(4-chlorobutanoylamino)pyrrolidin-1-yl]phenyl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[4-chloro-2-[3-(4-chlorobutanoylamino)pyrrolidin-1-yl]phenyl]methyl]piperazine-1-carboxylate
PubChem CID145157492
Molecular FormulaC24H36Cl2N4O3
Molecular Weight499.48 g/mol
Exact Mass498.22
IUPAC Nametert-butyl 4-[[4-chloro-2-[3-(4-chlorobutanoylamino)pyrrolidin-1-yl]phenyl]methyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(Cc2ccc(Cl)cc2N2CCC(NC(=O)CCCCl)C2)CC1
InChIInChI=1S/C24H36Cl2N4O3/c1-24(2,3)33-23(32)29-13-11-28(12-14-29)16-18-6-7-19(26)15-21(18)30-10-8-20(17-30)27-22(31)5-4-9-25/h6-7,15,20H,4-5,8-14,16-17H2,1-3H3,(H,27,31)
InChIKeyVDRPVLMKCWWIJT-UHFFFAOYSA-N
XLogP4.11
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.48
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[[4-chloro-2-[3-(4-chlorobutanoylamino)pyrrolidin-1-yl]phenyl]methyl]piperazine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[(4-chloro-2-fluorophenyl)methyl]piperazine-1-carboxylate
CID 138608922
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CID 160802155
tert-butyl 4-[[2-(4-methoxypiperidin-1-yl)-4-methylphenyl]methyl]piperazine-1-carboxylate
CID 159125056
4-chloro-2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]benzoic acid
CID 146361460
1,1,1-trifluoropropan-2-yl 4-[[4-chloro-2-[(3S)-3-prop-2-ynoxypyrrolidin-1-yl]phenyl]methyl]piperazine-1-carboxylate
CID 122549670
tert-butyl 4-[(5-amino-2-hydroxyphenyl)methyl]piperazine-1-carboxylate
CID 104933485
tert-butyl 4-[(5-amino-2-methylphenyl)methyl]piperazine-1-carboxylate
CID 68628215
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
tert-butyl 4-[[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
CID 156786565
tert-butyl 4-[(4-amino-2-bromophenyl)methyl]piperazine-1-carboxylate
CID 104933456
tert-butyl N-[1-[4-chloro-2-[3-(4-methylpiperazin-1-yl)propyl]phenyl]piperidin-3-yl]carbamate
CID 170864069
tert-butyl N-[(3S)-1-(4-chloro-2-cyanophenyl)pyrrolidin-3-yl]carbamate
CID 133380847

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-chloro-2-[3-(4-chlorobutanoylamino)pyrrolidin-1-yl]phenyl]methyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[4-chloro-2-[3-(4-chlorobutanoylamino)pyrrolidin-1-yl]phenyl]methyl]piperazine-1-carboxylate (CID 145157492) is tert-butyl 4-[[4-chloro-2-[3-(4-chlorobutanoylamino)pyrrolidin-1-yl]phenyl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[4-chloro-2-[3-(4-chlorobutanoylamino)pyrrolidin-1-yl]phenyl]methyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[4-chloro-2-[3-(4-chlorobutanoylamino)pyrrolidin-1-yl]phenyl]methyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(Cc2ccc(Cl)cc2N2CCC(NC(=O)CCCCl)C2)CC1.
What is the InChIKey of tert-butyl 4-[[4-chloro-2-[3-(4-chlorobutanoylamino)pyrrolidin-1-yl]phenyl]methyl]piperazine-1-carboxylate?
The InChIKey is VDRPVLMKCWWIJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36Cl2N4O3/c1-24(2,3)33-23(32)29-13-11-28(12-14-29)16-18-6-7-19(26)15-21(18)30-10-8-20(17-30)27-22(31)5-4-9-25/h6-7,15,20H,4-5,8-14,16-17H2,1-3H3,(H,27,31).
What are the key properties of tert-butyl 4-[[4-chloro-2-[3-(4-chlorobutanoylamino)pyrrolidin-1-yl]phenyl]methyl]piperazine-1-carboxylate?
tert-butyl 4-[[4-chloro-2-[3-(4-chlorobutanoylamino)pyrrolidin-1-yl]phenyl]methyl]piperazine-1-carboxylate has a molecular weight of 499.48 g/mol, XLogP of 4.11, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[4-chloro-2-[3-(4-chlorobutanoylamino)pyrrolidin-1-yl]phenyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 145157492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).