ethyl N-[(3S,5S)-5-[2-(3-chlorophenyl)ethylcarbamoyl]-1-methylpyrrolidin-3-yl]carbamate

C17H24ClN3O3 — CID 56711549

IUPACethyl N-[(3S,5S)-5-[2-(3-chlorophenyl)ethylcarbamoyl]-1-methylpyrrolidin-3-yl]carbamate
SMILESCCOC(=O)N[C@H]1C[C@@H](C(=O)NCCc2cccc(Cl)c2)N(C)C1
InChIInChI=1S/C17H24ClN3O3/c1-3-24-17(23)20-14-10-15(21(2)11-14)16(22)19-8-7-12-5-4-6-13(18)9-12/h4-6,9,14-15H,3,7-8,10-11H2,1-2H3,(H,19,22)(H,20,23)/t14-,15-/m0/s1
InChIKeyKLPYTSMWKQHQMQ-GJZGRUSLSA-N
MW353.85 g/mol
LogP1.82
Rot. Bonds6

About ethyl N-[(3S,5S)-5-[2-(3-chlorophenyl)ethylcarbamoyl]-1-methylpyrrolidin-3-yl]carbamate

ethyl N-[(3S,5S)-5-[2-(3-chlorophenyl)ethylcarbamoyl]-1-methylpyrrolidin-3-yl]carbamate (PubChem CID 56711549) has the molecular formula C17H24ClN3O3 and a molecular weight of 353.85 g/mol. Its IUPAC name is ethyl N-[(3S,5S)-5-[2-(3-chlorophenyl)ethylcarbamoyl]-1-methylpyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[(3S,5S)-5-[2-(3-chlorophenyl)ethylcarbamoyl]-1-methylpyrrolidin-3-yl]carbamate
PubChem CID56711549
Molecular FormulaC17H24ClN3O3
Molecular Weight353.85 g/mol
Exact Mass353.15
IUPAC Nameethyl N-[(3S,5S)-5-[2-(3-chlorophenyl)ethylcarbamoyl]-1-methylpyrrolidin-3-yl]carbamate
SMILESCCOC(=O)N[C@H]1C[C@@H](C(=O)NCCc2cccc(Cl)c2)N(C)C1
InChIInChI=1S/C17H24ClN3O3/c1-3-24-17(23)20-14-10-15(21(2)11-14)16(22)19-8-7-12-5-4-6-13(18)9-12/h4-6,9,14-15H,3,7-8,10-11H2,1-2H3,(H,19,22)(H,20,23)/t14-,15-/m0/s1
InChIKeyKLPYTSMWKQHQMQ-GJZGRUSLSA-N
XLogP1.82
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.85
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[(3S,5S)-5-[2-(3-chlorophenyl)ethylcarbamoyl]-1-methylpyrrolidin-3-yl]carbamate?
The IUPAC name of ethyl N-[(3S,5S)-5-[2-(3-chlorophenyl)ethylcarbamoyl]-1-methylpyrrolidin-3-yl]carbamate (CID 56711549) is ethyl N-[(3S,5S)-5-[2-(3-chlorophenyl)ethylcarbamoyl]-1-methylpyrrolidin-3-yl]carbamate.
What is the SMILES notation for ethyl N-[(3S,5S)-5-[2-(3-chlorophenyl)ethylcarbamoyl]-1-methylpyrrolidin-3-yl]carbamate?
The canonical SMILES for ethyl N-[(3S,5S)-5-[2-(3-chlorophenyl)ethylcarbamoyl]-1-methylpyrrolidin-3-yl]carbamate is CCOC(=O)N[C@H]1C[C@@H](C(=O)NCCc2cccc(Cl)c2)N(C)C1.
What is the InChIKey of ethyl N-[(3S,5S)-5-[2-(3-chlorophenyl)ethylcarbamoyl]-1-methylpyrrolidin-3-yl]carbamate?
The InChIKey is KLPYTSMWKQHQMQ-GJZGRUSLSA-N. The full InChI is InChI=1S/C17H24ClN3O3/c1-3-24-17(23)20-14-10-15(21(2)11-14)16(22)19-8-7-12-5-4-6-13(18)9-12/h4-6,9,14-15H,3,7-8,10-11H2,1-2H3,(H,19,22)(H,20,23)/t14-,15-/m0/s1.
What are the key properties of ethyl N-[(3S,5S)-5-[2-(3-chlorophenyl)ethylcarbamoyl]-1-methylpyrrolidin-3-yl]carbamate?
ethyl N-[(3S,5S)-5-[2-(3-chlorophenyl)ethylcarbamoyl]-1-methylpyrrolidin-3-yl]carbamate has a molecular weight of 353.85 g/mol, XLogP of 1.82, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[(3S,5S)-5-[2-(3-chlorophenyl)ethylcarbamoyl]-1-methylpyrrolidin-3-yl]carbamate is sourced from PubChem (CID 56711549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).