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

C16H22ClN3O3 — CID 56712035

IUPACethyl N-[(3S,5S)-5-[(3-chlorophenyl)methylcarbamoyl]-1-methylpyrrolidin-3-yl]carbamate
SMILESCCOC(=O)N[C@H]1C[C@@H](C(=O)NCc2cccc(Cl)c2)N(C)C1
InChIInChI=1S/C16H22ClN3O3/c1-3-23-16(22)19-13-8-14(20(2)10-13)15(21)18-9-11-5-4-6-12(17)7-11/h4-7,13-14H,3,8-10H2,1-2H3,(H,18,21)(H,19,22)/t13-,14-/m0/s1
InChIKeyHPRPVIKWUABHKG-KBPBESRZSA-N
MW339.82 g/mol
LogP1.77
Rot. Bonds5

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

ethyl N-[(3S,5S)-5-[(3-chlorophenyl)methylcarbamoyl]-1-methylpyrrolidin-3-yl]carbamate (PubChem CID 56712035) has the molecular formula C16H22ClN3O3 and a molecular weight of 339.82 g/mol. Its IUPAC name is ethyl N-[(3S,5S)-5-[(3-chlorophenyl)methylcarbamoyl]-1-methylpyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[(3S,5S)-5-[(3-chlorophenyl)methylcarbamoyl]-1-methylpyrrolidin-3-yl]carbamate
PubChem CID56712035
Molecular FormulaC16H22ClN3O3
Molecular Weight339.82 g/mol
Exact Mass339.13
IUPAC Nameethyl N-[(3S,5S)-5-[(3-chlorophenyl)methylcarbamoyl]-1-methylpyrrolidin-3-yl]carbamate
SMILESCCOC(=O)N[C@H]1C[C@@H](C(=O)NCc2cccc(Cl)c2)N(C)C1
InChIInChI=1S/C16H22ClN3O3/c1-3-23-16(22)19-13-8-14(20(2)10-13)15(21)18-9-11-5-4-6-12(17)7-11/h4-7,13-14H,3,8-10H2,1-2H3,(H,18,21)(H,19,22)/t13-,14-/m0/s1
InChIKeyHPRPVIKWUABHKG-KBPBESRZSA-N
XLogP1.77
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.82
LogP ≤ 51.77
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-[(3-chlorophenyl)methylcarbamoyl]-1-methylpyrrolidin-3-yl]carbamate?
The IUPAC name of ethyl N-[(3S,5S)-5-[(3-chlorophenyl)methylcarbamoyl]-1-methylpyrrolidin-3-yl]carbamate (CID 56712035) is ethyl N-[(3S,5S)-5-[(3-chlorophenyl)methylcarbamoyl]-1-methylpyrrolidin-3-yl]carbamate.
What is the SMILES notation for ethyl N-[(3S,5S)-5-[(3-chlorophenyl)methylcarbamoyl]-1-methylpyrrolidin-3-yl]carbamate?
The canonical SMILES for ethyl N-[(3S,5S)-5-[(3-chlorophenyl)methylcarbamoyl]-1-methylpyrrolidin-3-yl]carbamate is CCOC(=O)N[C@H]1C[C@@H](C(=O)NCc2cccc(Cl)c2)N(C)C1.
What is the InChIKey of ethyl N-[(3S,5S)-5-[(3-chlorophenyl)methylcarbamoyl]-1-methylpyrrolidin-3-yl]carbamate?
The InChIKey is HPRPVIKWUABHKG-KBPBESRZSA-N. The full InChI is InChI=1S/C16H22ClN3O3/c1-3-23-16(22)19-13-8-14(20(2)10-13)15(21)18-9-11-5-4-6-12(17)7-11/h4-7,13-14H,3,8-10H2,1-2H3,(H,18,21)(H,19,22)/t13-,14-/m0/s1.
What are the key properties of ethyl N-[(3S,5S)-5-[(3-chlorophenyl)methylcarbamoyl]-1-methylpyrrolidin-3-yl]carbamate?
ethyl N-[(3S,5S)-5-[(3-chlorophenyl)methylcarbamoyl]-1-methylpyrrolidin-3-yl]carbamate has a molecular weight of 339.82 g/mol, XLogP of 1.77, 5 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-[(3-chlorophenyl)methylcarbamoyl]-1-methylpyrrolidin-3-yl]carbamate is sourced from PubChem (CID 56712035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).