tert-butyl 3-[[(4-chlorophenyl)methyl-(cyclohexylmethyl)amino]methyl]pyrrolidine-1-carboxylate

C24H37ClN2O2 — CID 71506034

IUPACtert-butyl 3-[[(4-chlorophenyl)methyl-(cyclohexylmethyl)amino]methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CN(Cc2ccc(Cl)cc2)CC2CCCCC2)C1
InChIInChI=1S/C24H37ClN2O2/c1-24(2,3)29-23(28)27-14-13-21(18-27)17-26(15-19-7-5-4-6-8-19)16-20-9-11-22(25)12-10-20/h9-12,19,21H,4-8,13-18H2,1-3H3
InChIKeyISFQEEVFJWEKPH-UHFFFAOYSA-N
MW421.03 g/mol
LogP5.98
Rot. Bonds6

About tert-butyl 3-[[(4-chlorophenyl)methyl-(cyclohexylmethyl)amino]methyl]pyrrolidine-1-carboxylate

tert-butyl 3-[[(4-chlorophenyl)methyl-(cyclohexylmethyl)amino]methyl]pyrrolidine-1-carboxylate (PubChem CID 71506034) has the molecular formula C24H37ClN2O2 and a molecular weight of 421.03 g/mol. Its IUPAC name is tert-butyl 3-[[(4-chlorophenyl)methyl-(cyclohexylmethyl)amino]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[(4-chlorophenyl)methyl-(cyclohexylmethyl)amino]methyl]pyrrolidine-1-carboxylate
PubChem CID71506034
Molecular FormulaC24H37ClN2O2
Molecular Weight421.03 g/mol
Exact Mass420.25
IUPAC Nametert-butyl 3-[[(4-chlorophenyl)methyl-(cyclohexylmethyl)amino]methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CN(Cc2ccc(Cl)cc2)CC2CCCCC2)C1
InChIInChI=1S/C24H37ClN2O2/c1-24(2,3)29-23(28)27-14-13-21(18-27)17-26(15-19-7-5-4-6-8-19)16-20-9-11-22(25)12-10-20/h9-12,19,21H,4-8,13-18H2,1-3H3
InChIKeyISFQEEVFJWEKPH-UHFFFAOYSA-N
XLogP5.98
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.03
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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tert-butyl (3S)-3-[[benzyl-(4-bromobenzoyl)amino]methyl]pyrrolidine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[(4-chlorophenyl)methyl-(cyclohexylmethyl)amino]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[(4-chlorophenyl)methyl-(cyclohexylmethyl)amino]methyl]pyrrolidine-1-carboxylate (CID 71506034) is tert-butyl 3-[[(4-chlorophenyl)methyl-(cyclohexylmethyl)amino]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[(4-chlorophenyl)methyl-(cyclohexylmethyl)amino]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[(4-chlorophenyl)methyl-(cyclohexylmethyl)amino]methyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CN(Cc2ccc(Cl)cc2)CC2CCCCC2)C1.
What is the InChIKey of tert-butyl 3-[[(4-chlorophenyl)methyl-(cyclohexylmethyl)amino]methyl]pyrrolidine-1-carboxylate?
The InChIKey is ISFQEEVFJWEKPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37ClN2O2/c1-24(2,3)29-23(28)27-14-13-21(18-27)17-26(15-19-7-5-4-6-8-19)16-20-9-11-22(25)12-10-20/h9-12,19,21H,4-8,13-18H2,1-3H3.
What are the key properties of tert-butyl 3-[[(4-chlorophenyl)methyl-(cyclohexylmethyl)amino]methyl]pyrrolidine-1-carboxylate?
tert-butyl 3-[[(4-chlorophenyl)methyl-(cyclohexylmethyl)amino]methyl]pyrrolidine-1-carboxylate has a molecular weight of 421.03 g/mol, XLogP of 5.98, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[(4-chlorophenyl)methyl-(cyclohexylmethyl)amino]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 71506034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).