S-[(3S,5S)-5-(benzylcarbamoyl)pyrrolidin-3-yl] ethanethioate

C14H18N2O2S — CID 15116364

IUPACS-[(3S,5S)-5-(benzylcarbamoyl)pyrrolidin-3-yl] ethanethioate
SMILESCC(=O)S[C@@H]1CN[C@H](C(=O)NCc2ccccc2)C1
InChIInChI=1S/C14H18N2O2S/c1-10(17)19-12-7-13(15-9-12)14(18)16-8-11-5-3-2-4-6-11/h2-6,12-13,15H,7-9H2,1H3,(H,16,18)/t12-,13-/m0/s1
InChIKeyHCQRVJOVBGXTJS-STQMWFEESA-N
MW278.38 g/mol
LogP1.31
Rot. Bonds4

About S-[(3S,5S)-5-(benzylcarbamoyl)pyrrolidin-3-yl] ethanethioate

S-[(3S,5S)-5-(benzylcarbamoyl)pyrrolidin-3-yl] ethanethioate (PubChem CID 15116364) has the molecular formula C14H18N2O2S and a molecular weight of 278.38 g/mol. Its IUPAC name is S-[(3S,5S)-5-(benzylcarbamoyl)pyrrolidin-3-yl] ethanethioate.

Molecular Properties

Compound NameS-[(3S,5S)-5-(benzylcarbamoyl)pyrrolidin-3-yl] ethanethioate
PubChem CID15116364
Molecular FormulaC14H18N2O2S
Molecular Weight278.38 g/mol
Exact Mass278.11
IUPAC NameS-[(3S,5S)-5-(benzylcarbamoyl)pyrrolidin-3-yl] ethanethioate
SMILESCC(=O)S[C@@H]1CN[C@H](C(=O)NCc2ccccc2)C1
InChIInChI=1S/C14H18N2O2S/c1-10(17)19-12-7-13(15-9-12)14(18)16-8-11-5-3-2-4-6-11/h2-6,12-13,15H,7-9H2,1H3,(H,16,18)/t12-,13-/m0/s1
InChIKeyHCQRVJOVBGXTJS-STQMWFEESA-N
XLogP1.31
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.38
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S,4R)-N-benzyl-4-hydroxypyrrolidine-2-carboxamide
CID 15482052
5-(benzylcarbamoyl)pyrrolidine-3-sulfinic acid
CID 170243895
(2R)-N-benzylazetidine-2-carboxamide;hydrochloride
CID 130891385
N-benzyl-1,3-thiazolidine-4-carboxamide
CID 24693076
(2S)-N-benzyl-2-methylcyclopropane-1-carboxamide
CID 164843692
N-benzylpiperidine-2-carboxamide;hydrochloride
CID 53410820
(2S,4S)-N-benzyl-2-methylpiperidine-4-carboxamide
CID 120616011
N-benzyl-2-methylpiperidine-4-carboxamide
CID 106738530
(2S,4R)-N-[(4-bromophenyl)methyl]-4-hydroxypyrrolidine-2-carboxamide
CID 121231100
(2R,4S)-4-hydroxy-N-[[4-(methoxymethyl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 125138978
(2S)-N-(naphthalen-1-ylmethyl)-4-phenylmethoxypyrrolidine-2-carboxamide
CID 70341122
N-[[3-[(dimethylamino)methyl]phenyl]methyl]-4-hydroxypyrrolidine-2-carboxamide
CID 119842520

Frequently Asked Questions

What is the IUPAC name of S-[(3S,5S)-5-(benzylcarbamoyl)pyrrolidin-3-yl] ethanethioate?
The IUPAC name of S-[(3S,5S)-5-(benzylcarbamoyl)pyrrolidin-3-yl] ethanethioate (CID 15116364) is S-[(3S,5S)-5-(benzylcarbamoyl)pyrrolidin-3-yl] ethanethioate.
What is the SMILES notation for S-[(3S,5S)-5-(benzylcarbamoyl)pyrrolidin-3-yl] ethanethioate?
The canonical SMILES for S-[(3S,5S)-5-(benzylcarbamoyl)pyrrolidin-3-yl] ethanethioate is CC(=O)S[C@@H]1CN[C@H](C(=O)NCc2ccccc2)C1.
What is the InChIKey of S-[(3S,5S)-5-(benzylcarbamoyl)pyrrolidin-3-yl] ethanethioate?
The InChIKey is HCQRVJOVBGXTJS-STQMWFEESA-N. The full InChI is InChI=1S/C14H18N2O2S/c1-10(17)19-12-7-13(15-9-12)14(18)16-8-11-5-3-2-4-6-11/h2-6,12-13,15H,7-9H2,1H3,(H,16,18)/t12-,13-/m0/s1.
What are the key properties of S-[(3S,5S)-5-(benzylcarbamoyl)pyrrolidin-3-yl] ethanethioate?
S-[(3S,5S)-5-(benzylcarbamoyl)pyrrolidin-3-yl] ethanethioate has a molecular weight of 278.38 g/mol, XLogP of 1.31, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(3S,5S)-5-(benzylcarbamoyl)pyrrolidin-3-yl] ethanethioate is sourced from PubChem (CID 15116364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).