2,2,2-trichloroethyl 2-[[(2S)-pyrrolidine-2-carbonyl]amino]thiophene-3-carboxylate

C12H13Cl3N2O3S — CID 171346399

IUPAC2,2,2-trichloroethyl 2-[[(2S)-pyrrolidine-2-carbonyl]amino]thiophene-3-carboxylate
SMILESO=C(OCC(Cl)(Cl)Cl)c1ccsc1NC(=O)[C@@H]1CCCN1
InChIInChI=1S/C12H13Cl3N2O3S/c13-12(14,15)6-20-11(19)7-3-5-21-10(7)17-9(18)8-2-1-4-16-8/h3,5,8,16H,1-2,4,6H2,(H,17,18)/t8-/m0/s1
InChIKeyUSSUVYFSDKPXSW-QMMMGPOBSA-N
MW371.67 g/mol
LogP2.97
Rot. Bonds4

About 2,2,2-trichloroethyl 2-[[(2S)-pyrrolidine-2-carbonyl]amino]thiophene-3-carboxylate

2,2,2-trichloroethyl 2-[[(2S)-pyrrolidine-2-carbonyl]amino]thiophene-3-carboxylate (PubChem CID 171346399) has the molecular formula C12H13Cl3N2O3S and a molecular weight of 371.67 g/mol. Its IUPAC name is 2,2,2-trichloroethyl 2-[[(2S)-pyrrolidine-2-carbonyl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Name2,2,2-trichloroethyl 2-[[(2S)-pyrrolidine-2-carbonyl]amino]thiophene-3-carboxylate
PubChem CID171346399
Molecular FormulaC12H13Cl3N2O3S
Molecular Weight371.67 g/mol
Exact Mass369.97
IUPAC Name2,2,2-trichloroethyl 2-[[(2S)-pyrrolidine-2-carbonyl]amino]thiophene-3-carboxylate
SMILESO=C(OCC(Cl)(Cl)Cl)c1ccsc1NC(=O)[C@@H]1CCCN1
InChIInChI=1S/C12H13Cl3N2O3S/c13-12(14,15)6-20-11(19)7-3-5-21-10(7)17-9(18)8-2-1-4-16-8/h3,5,8,16H,1-2,4,6H2,(H,17,18)/t8-/m0/s1
InChIKeyUSSUVYFSDKPXSW-QMMMGPOBSA-N
XLogP2.97
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.67
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(pyrrolidine-2-carbonylamino)thiophene-3-carboxylate
CID 60717312
N-(3-carbamoylthiophen-2-yl)pyrrolidine-2-carboxamide
CID 61254641
N-thiophen-2-ylpyrrolidine-2-carboxamide
CID 115159164
ethyl N-[4-[[(2S)-pyrrolidine-2-carbonyl]amino]phenyl]carbamate
CID 61179472
N-(6-chloropyridazin-3-yl)pyrrolidine-2-carboxamide
CID 115626531
N-(4-aminophenyl)pyrrolidine-2-carboxamide
CID 22034800
methyl N-[4-(pyrrolidine-2-carbonylamino)phenyl]carbamate
CID 43712644
ethyl 2-[[(2R)-piperidine-2-carbonyl]amino]benzoate
CID 104913687
(2R)-N-[4-(carbamoylamino)phenyl]pyrrolidine-2-carboxamide
CID 103794450
(2R)-N-(4-chlorophenyl)pyrrolidine-2-carboxamide
CID 7183288
(2R)-N-[4-(aminomethyl)phenyl]pyrrolidine-2-carboxamide
CID 143190903
methyl 5-chloro-2-[[(2R)-pyrrolidine-2-carbonyl]amino]benzoate
CID 66680324

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloroethyl 2-[[(2S)-pyrrolidine-2-carbonyl]amino]thiophene-3-carboxylate?
The IUPAC name of 2,2,2-trichloroethyl 2-[[(2S)-pyrrolidine-2-carbonyl]amino]thiophene-3-carboxylate (CID 171346399) is 2,2,2-trichloroethyl 2-[[(2S)-pyrrolidine-2-carbonyl]amino]thiophene-3-carboxylate.
What is the SMILES notation for 2,2,2-trichloroethyl 2-[[(2S)-pyrrolidine-2-carbonyl]amino]thiophene-3-carboxylate?
The canonical SMILES for 2,2,2-trichloroethyl 2-[[(2S)-pyrrolidine-2-carbonyl]amino]thiophene-3-carboxylate is O=C(OCC(Cl)(Cl)Cl)c1ccsc1NC(=O)[C@@H]1CCCN1.
What is the InChIKey of 2,2,2-trichloroethyl 2-[[(2S)-pyrrolidine-2-carbonyl]amino]thiophene-3-carboxylate?
The InChIKey is USSUVYFSDKPXSW-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H13Cl3N2O3S/c13-12(14,15)6-20-11(19)7-3-5-21-10(7)17-9(18)8-2-1-4-16-8/h3,5,8,16H,1-2,4,6H2,(H,17,18)/t8-/m0/s1.
What are the key properties of 2,2,2-trichloroethyl 2-[[(2S)-pyrrolidine-2-carbonyl]amino]thiophene-3-carboxylate?
2,2,2-trichloroethyl 2-[[(2S)-pyrrolidine-2-carbonyl]amino]thiophene-3-carboxylate has a molecular weight of 371.67 g/mol, XLogP of 2.97, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloroethyl 2-[[(2S)-pyrrolidine-2-carbonyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 171346399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).