tert-butyl N-[(3S)-1-[(2S)-2-(3-chlorophenyl)-2-(1-hydroxycyclohexyl)acetyl]pyrrolidin-3-yl]carbamate

C23H33ClN2O4 — CID 86599053

IUPACtert-butyl N-[(3S)-1-[(2S)-2-(3-chlorophenyl)-2-(1-hydroxycyclohexyl)acetyl]pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CCN(C(=O)[C@@H](c2cccc(Cl)c2)C2(O)CCCCC2)C1
InChIInChI=1S/C23H33ClN2O4/c1-22(2,3)30-21(28)25-18-10-13-26(15-18)20(27)19(16-8-7-9-17(24)14-16)23(29)11-5-4-6-12-23/h7-9,14,18-19,29H,4-6,10-13,15H2,1-3H3,(H,25,28)/t18-,19+/m0/s1
InChIKeyIMSRZOXPJUYDHX-RBUKOAKNSA-N
MW436.98 g/mol
LogP4.24
Rot. Bonds4

About tert-butyl N-[(3S)-1-[(2S)-2-(3-chlorophenyl)-2-(1-hydroxycyclohexyl)acetyl]pyrrolidin-3-yl]carbamate

tert-butyl N-[(3S)-1-[(2S)-2-(3-chlorophenyl)-2-(1-hydroxycyclohexyl)acetyl]pyrrolidin-3-yl]carbamate (PubChem CID 86599053) has the molecular formula C23H33ClN2O4 and a molecular weight of 436.98 g/mol. Its IUPAC name is tert-butyl N-[(3S)-1-[(2S)-2-(3-chlorophenyl)-2-(1-hydroxycyclohexyl)acetyl]pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S)-1-[(2S)-2-(3-chlorophenyl)-2-(1-hydroxycyclohexyl)acetyl]pyrrolidin-3-yl]carbamate
PubChem CID86599053
Molecular FormulaC23H33ClN2O4
Molecular Weight436.98 g/mol
Exact Mass436.21
IUPAC Nametert-butyl N-[(3S)-1-[(2S)-2-(3-chlorophenyl)-2-(1-hydroxycyclohexyl)acetyl]pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CCN(C(=O)[C@@H](c2cccc(Cl)c2)C2(O)CCCCC2)C1
InChIInChI=1S/C23H33ClN2O4/c1-22(2,3)30-21(28)25-18-10-13-26(15-18)20(27)19(16-8-7-9-17(24)14-16)23(29)11-5-4-6-12-23/h7-9,14,18-19,29H,4-6,10-13,15H2,1-3H3,(H,25,28)/t18-,19+/m0/s1
InChIKeyIMSRZOXPJUYDHX-RBUKOAKNSA-N
XLogP4.24
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.98
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[(3S)-1-[(2S)-2-(3-chlorophenyl)-2-(1-hydroxycyclohexyl)acetyl]pyrrolidin-3-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-1-[(2S)-2-(3-chlorophenyl)-2-(1-hydroxycyclohexyl)acetyl]pyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S)-1-[(2S)-2-(3-chlorophenyl)-2-(1-hydroxycyclohexyl)acetyl]pyrrolidin-3-yl]carbamate (CID 86599053) is tert-butyl N-[(3S)-1-[(2S)-2-(3-chlorophenyl)-2-(1-hydroxycyclohexyl)acetyl]pyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S)-1-[(2S)-2-(3-chlorophenyl)-2-(1-hydroxycyclohexyl)acetyl]pyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S)-1-[(2S)-2-(3-chlorophenyl)-2-(1-hydroxycyclohexyl)acetyl]pyrrolidin-3-yl]carbamate is CC(C)(C)OC(=O)N[C@H]1CCN(C(=O)[C@@H](c2cccc(Cl)c2)C2(O)CCCCC2)C1.
What is the InChIKey of tert-butyl N-[(3S)-1-[(2S)-2-(3-chlorophenyl)-2-(1-hydroxycyclohexyl)acetyl]pyrrolidin-3-yl]carbamate?
The InChIKey is IMSRZOXPJUYDHX-RBUKOAKNSA-N. The full InChI is InChI=1S/C23H33ClN2O4/c1-22(2,3)30-21(28)25-18-10-13-26(15-18)20(27)19(16-8-7-9-17(24)14-16)23(29)11-5-4-6-12-23/h7-9,14,18-19,29H,4-6,10-13,15H2,1-3H3,(H,25,28)/t18-,19+/m0/s1.
What are the key properties of tert-butyl N-[(3S)-1-[(2S)-2-(3-chlorophenyl)-2-(1-hydroxycyclohexyl)acetyl]pyrrolidin-3-yl]carbamate?
tert-butyl N-[(3S)-1-[(2S)-2-(3-chlorophenyl)-2-(1-hydroxycyclohexyl)acetyl]pyrrolidin-3-yl]carbamate has a molecular weight of 436.98 g/mol, XLogP of 4.24, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S)-1-[(2S)-2-(3-chlorophenyl)-2-(1-hydroxycyclohexyl)acetyl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 86599053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).