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

C23H33ClN2O4 — CID 154120762

IUPACbutyl N-[(3R)-1-[2-(3-chlorophenyl)-2-(1-hydroxycyclohexyl)acetyl]pyrrolidin-3-yl]carbamate
SMILESCCCCOC(=O)N[C@@H]1CCN(C(=O)C(c2cccc(Cl)c2)C2(O)CCCCC2)C1
InChIInChI=1S/C23H33ClN2O4/c1-2-3-14-30-22(28)25-19-10-13-26(16-19)21(27)20(17-8-7-9-18(24)15-17)23(29)11-5-4-6-12-23/h7-9,15,19-20,29H,2-6,10-14,16H2,1H3,(H,25,28)/t19-,20?/m1/s1
InChIKeyLMGKWXCOZRALHZ-FIWHBWSRSA-N
MW436.98 g/mol
LogP4.25
Rot. Bonds7

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

butyl N-[(3R)-1-[2-(3-chlorophenyl)-2-(1-hydroxycyclohexyl)acetyl]pyrrolidin-3-yl]carbamate (PubChem CID 154120762) has the molecular formula C23H33ClN2O4 and a molecular weight of 436.98 g/mol. Its IUPAC name is butyl N-[(3R)-1-[2-(3-chlorophenyl)-2-(1-hydroxycyclohexyl)acetyl]pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Namebutyl N-[(3R)-1-[2-(3-chlorophenyl)-2-(1-hydroxycyclohexyl)acetyl]pyrrolidin-3-yl]carbamate
PubChem CID154120762
Molecular FormulaC23H33ClN2O4
Molecular Weight436.98 g/mol
Exact Mass436.21
IUPAC Namebutyl N-[(3R)-1-[2-(3-chlorophenyl)-2-(1-hydroxycyclohexyl)acetyl]pyrrolidin-3-yl]carbamate
SMILESCCCCOC(=O)N[C@@H]1CCN(C(=O)C(c2cccc(Cl)c2)C2(O)CCCCC2)C1
InChIInChI=1S/C23H33ClN2O4/c1-2-3-14-30-22(28)25-19-10-13-26(16-19)21(27)20(17-8-7-9-18(24)15-17)23(29)11-5-4-6-12-23/h7-9,15,19-20,29H,2-6,10-14,16H2,1H3,(H,25,28)/t19-,20?/m1/s1
InChIKeyLMGKWXCOZRALHZ-FIWHBWSRSA-N
XLogP4.25
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.98
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(3S)-1-[(2S)-2-(3-chlorophenyl)-2-(1-hydroxycyclohexyl)acetyl]pyrrolidin-3-yl]carbamate
CID 86599053
[(3S)-1-[2-(1-hydroxycyclohexyl)-2-[3-(trifluoromethyl)phenyl]acetyl]pyrrolidin-3-yl]carbamic acid
CID 68853149
butyl N-[1-(2,2-diphenylacetyl)piperidin-4-yl]carbamate
CID 108563754
tert-butyl N-[1-[2-[3-(3,4-dichlorophenyl)phenyl]-2-(1-hydroxycyclohexyl)acetyl]piperidin-4-yl]carbamate
CID 91066904
2-(3-chlorophenyl)-2-(1-hydroxycyclohexyl)-1-piperazin-1-ylethanone
CID 91204468
[1-[(2S)-2-(3-chloro-4-phenylmethoxyphenyl)-2-(1-hydroxycyclohexyl)acetyl]pyrrolidin-3-yl]carbamic acid
CID 68867022
tert-butyl N-[1-[2-(3,4-dichlorophenyl)-2-(1-hydroxycyclohexyl)acetyl]piperidin-4-yl]carbamate
CID 86599033
[1-[2-(3-bromophenyl)-2-(1-hydroxycyclohexyl)acetyl]piperidin-4-yl]carbamic acid
CID 69018973
[(3R)-1-[2-(1-hydroxycyclohexyl)-2-naphthalen-1-ylacetyl]pyrrolidin-3-yl]carbamic acid
CID 68865519
butyl 3-[(3-chlorophenyl)-[2-(methoxycarbonylamino)ethoxy]methyl]piperidine-1-carboxylate
CID 89497232
2-(3-chlorophenyl)-2-(1-hydroxycyclohexyl)-N,N-dimethylacetamide
CID 14739989
2-(3-chlorophenyl)-2-(1-hydroxycyclohexyl)acetic acid
CID 68853928

Frequently Asked Questions

What is the IUPAC name of butyl N-[(3R)-1-[2-(3-chlorophenyl)-2-(1-hydroxycyclohexyl)acetyl]pyrrolidin-3-yl]carbamate?
The IUPAC name of butyl N-[(3R)-1-[2-(3-chlorophenyl)-2-(1-hydroxycyclohexyl)acetyl]pyrrolidin-3-yl]carbamate (CID 154120762) is butyl N-[(3R)-1-[2-(3-chlorophenyl)-2-(1-hydroxycyclohexyl)acetyl]pyrrolidin-3-yl]carbamate.
What is the SMILES notation for butyl N-[(3R)-1-[2-(3-chlorophenyl)-2-(1-hydroxycyclohexyl)acetyl]pyrrolidin-3-yl]carbamate?
The canonical SMILES for butyl N-[(3R)-1-[2-(3-chlorophenyl)-2-(1-hydroxycyclohexyl)acetyl]pyrrolidin-3-yl]carbamate is CCCCOC(=O)N[C@@H]1CCN(C(=O)C(c2cccc(Cl)c2)C2(O)CCCCC2)C1.
What is the InChIKey of butyl N-[(3R)-1-[2-(3-chlorophenyl)-2-(1-hydroxycyclohexyl)acetyl]pyrrolidin-3-yl]carbamate?
The InChIKey is LMGKWXCOZRALHZ-FIWHBWSRSA-N. The full InChI is InChI=1S/C23H33ClN2O4/c1-2-3-14-30-22(28)25-19-10-13-26(16-19)21(27)20(17-8-7-9-18(24)15-17)23(29)11-5-4-6-12-23/h7-9,15,19-20,29H,2-6,10-14,16H2,1H3,(H,25,28)/t19-,20?/m1/s1.
What are the key properties of butyl N-[(3R)-1-[2-(3-chlorophenyl)-2-(1-hydroxycyclohexyl)acetyl]pyrrolidin-3-yl]carbamate?
butyl N-[(3R)-1-[2-(3-chlorophenyl)-2-(1-hydroxycyclohexyl)acetyl]pyrrolidin-3-yl]carbamate has a molecular weight of 436.98 g/mol, XLogP of 4.25, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl N-[(3R)-1-[2-(3-chlorophenyl)-2-(1-hydroxycyclohexyl)acetyl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 154120762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).