ethyl N-[[(2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]amino]carbamate

C13H17N3O4S — CID 55929773

IUPACethyl N-[[(2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]amino]carbamate
SMILESCCOC(=O)NNC(=O)[C@@H]1CCCN1C(=O)c1cccs1
InChIInChI=1S/C13H17N3O4S/c1-2-20-13(19)15-14-11(17)9-5-3-7-16(9)12(18)10-6-4-8-21-10/h4,6,8-9H,2-3,5,7H2,1H3,(H,14,17)(H,15,19)/t9-/m0/s1
InChIKeyBJGFZVOMXXSWMW-VIFPVBQESA-N
MW311.36 g/mol
LogP1.13
Rot. Bonds3

About ethyl N-[[(2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]amino]carbamate

ethyl N-[[(2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]amino]carbamate (PubChem CID 55929773) has the molecular formula C13H17N3O4S and a molecular weight of 311.36 g/mol. Its IUPAC name is ethyl N-[[(2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]amino]carbamate.

Molecular Properties

Compound Nameethyl N-[[(2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]amino]carbamate
PubChem CID55929773
Molecular FormulaC13H17N3O4S
Molecular Weight311.36 g/mol
Exact Mass311.09
IUPAC Nameethyl N-[[(2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]amino]carbamate
SMILESCCOC(=O)NNC(=O)[C@@H]1CCCN1C(=O)c1cccs1
InChIInChI=1S/C13H17N3O4S/c1-2-20-13(19)15-14-11(17)9-5-3-7-16(9)12(18)10-6-4-8-21-10/h4,6,8-9H,2-3,5,7H2,1H3,(H,14,17)(H,15,19)/t9-/m0/s1
InChIKeyBJGFZVOMXXSWMW-VIFPVBQESA-N
XLogP1.13
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 1-(thiophene-2-carbonyl)piperidine-2-carboxylate
CID 60724197
diethyl 5-[[(2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]amino]benzene-1,3-dicarboxylate
CID 43009712
(2R)-N-methylsulfonyl-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 94188023
(2R)-N-(cyclohexylmethyl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 41144732
(2S)-N-prop-2-ynyl-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 18110042
N-heptan-2-yl-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 78768339
tert-butyl N-[2-[[(2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]amino]ethyl]carbamate
CID 47082171
N-(3-aminobutyl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide;hydrochloride
CID 119499235
2-[[1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]amino]butanoic acid
CID 119224134
(2S)-N-[(2R)-octan-2-yl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 96563528
(2S)-N'-(4-methylsulfonylbenzoyl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carbohydrazide
CID 39049673
N'-[2-(2,3-dimethylphenoxy)propanoyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carbohydrazide
CID 55341802

Frequently Asked Questions

What is the IUPAC name of ethyl N-[[(2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]amino]carbamate?
The IUPAC name of ethyl N-[[(2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]amino]carbamate (CID 55929773) is ethyl N-[[(2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]amino]carbamate.
What is the SMILES notation for ethyl N-[[(2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]amino]carbamate?
The canonical SMILES for ethyl N-[[(2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]amino]carbamate is CCOC(=O)NNC(=O)[C@@H]1CCCN1C(=O)c1cccs1.
What is the InChIKey of ethyl N-[[(2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]amino]carbamate?
The InChIKey is BJGFZVOMXXSWMW-VIFPVBQESA-N. The full InChI is InChI=1S/C13H17N3O4S/c1-2-20-13(19)15-14-11(17)9-5-3-7-16(9)12(18)10-6-4-8-21-10/h4,6,8-9H,2-3,5,7H2,1H3,(H,14,17)(H,15,19)/t9-/m0/s1.
What are the key properties of ethyl N-[[(2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]amino]carbamate?
ethyl N-[[(2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]amino]carbamate has a molecular weight of 311.36 g/mol, XLogP of 1.13, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[[(2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]amino]carbamate is sourced from PubChem (CID 55929773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).