(3R,4R)-4-cyclopropyl-1-[2-(thiophene-2-carbonylamino)propanoyl]pyrrolidine-3-carboxylic acid

C16H20N2O4S — CID 120979034

IUPAC(3R,4R)-4-cyclopropyl-1-[2-(thiophene-2-carbonylamino)propanoyl]pyrrolidine-3-carboxylic acid
SMILESCC(NC(=O)c1cccs1)C(=O)N1C[C@H](C(=O)O)[C@@H](C2CC2)C1
InChIInChI=1S/C16H20N2O4S/c1-9(17-14(19)13-3-2-6-23-13)15(20)18-7-11(10-4-5-10)12(8-18)16(21)22/h2-3,6,9-12H,4-5,7-8H2,1H3,(H,17,19)(H,21,22)/t9?,11-,12+/m1/s1
InChIKeyIPQRYXNOMLYMPS-QZNDUUOJSA-N
MW336.41 g/mol
LogP1.44
Rot. Bonds5

About (3R,4R)-4-cyclopropyl-1-[2-(thiophene-2-carbonylamino)propanoyl]pyrrolidine-3-carboxylic acid

(3R,4R)-4-cyclopropyl-1-[2-(thiophene-2-carbonylamino)propanoyl]pyrrolidine-3-carboxylic acid (PubChem CID 120979034) has the molecular formula C16H20N2O4S and a molecular weight of 336.41 g/mol. Its IUPAC name is (3R,4R)-4-cyclopropyl-1-[2-(thiophene-2-carbonylamino)propanoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-4-cyclopropyl-1-[2-(thiophene-2-carbonylamino)propanoyl]pyrrolidine-3-carboxylic acid
PubChem CID120979034
Molecular FormulaC16H20N2O4S
Molecular Weight336.41 g/mol
Exact Mass336.11
IUPAC Name(3R,4R)-4-cyclopropyl-1-[2-(thiophene-2-carbonylamino)propanoyl]pyrrolidine-3-carboxylic acid
SMILESCC(NC(=O)c1cccs1)C(=O)N1C[C@H](C(=O)O)[C@@H](C2CC2)C1
InChIInChI=1S/C16H20N2O4S/c1-9(17-14(19)13-3-2-6-23-13)15(20)18-7-11(10-4-5-10)12(8-18)16(21)22/h2-3,6,9-12H,4-5,7-8H2,1H3,(H,17,19)(H,21,22)/t9?,11-,12+/m1/s1
InChIKeyIPQRYXNOMLYMPS-QZNDUUOJSA-N
XLogP1.44
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.41
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-1-[2-(thiophene-2-carbonylamino)propanoyl]pyrrolidine-3-carboxylic acid
CID 79372062
N-[(2R)-1-oxo-1-piperidin-1-ylpropan-2-yl]thiophene-2-carboxamide
CID 1263443
N-[1-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 102934059
(2R)-1-[2-(thiophene-2-carbonylamino)propanoyl]piperidine-2-carboxylic acid
CID 79035200
(4R)-3-[2-(thiophene-2-carbonylamino)propanoyl]-1,3-thiazolidine-4-carboxylic acid
CID 61143308
(3R,4R)-4-cyclopropyl-1-[2-(furan-2-carbonylamino)-3-methylbutanoyl]pyrrolidine-3-carboxylic acid
CID 120979628
4-[2-(thiophene-2-carbonylamino)propanoylamino]oxolane-3-carboxylic acid
CID 66222900
N-[1-oxo-1-(3-oxopiperazin-1-yl)propan-2-yl]thiophene-2-carboxamide
CID 47135814
N-[(2R)-1-amino-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 130174839
methyl (2R)-1-[(2S)-2-(thiophene-2-carbonylamino)propanoyl]pyrrolidine-2-carboxylate
CID 93039678
N-[1-(2-ethylpiperidin-1-yl)-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 47143464
N-[1-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 71943345

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-cyclopropyl-1-[2-(thiophene-2-carbonylamino)propanoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3R,4R)-4-cyclopropyl-1-[2-(thiophene-2-carbonylamino)propanoyl]pyrrolidine-3-carboxylic acid (CID 120979034) is (3R,4R)-4-cyclopropyl-1-[2-(thiophene-2-carbonylamino)propanoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R,4R)-4-cyclopropyl-1-[2-(thiophene-2-carbonylamino)propanoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R,4R)-4-cyclopropyl-1-[2-(thiophene-2-carbonylamino)propanoyl]pyrrolidine-3-carboxylic acid is CC(NC(=O)c1cccs1)C(=O)N1C[C@H](C(=O)O)[C@@H](C2CC2)C1.
What is the InChIKey of (3R,4R)-4-cyclopropyl-1-[2-(thiophene-2-carbonylamino)propanoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is IPQRYXNOMLYMPS-QZNDUUOJSA-N. The full InChI is InChI=1S/C16H20N2O4S/c1-9(17-14(19)13-3-2-6-23-13)15(20)18-7-11(10-4-5-10)12(8-18)16(21)22/h2-3,6,9-12H,4-5,7-8H2,1H3,(H,17,19)(H,21,22)/t9?,11-,12+/m1/s1.
What are the key properties of (3R,4R)-4-cyclopropyl-1-[2-(thiophene-2-carbonylamino)propanoyl]pyrrolidine-3-carboxylic acid?
(3R,4R)-4-cyclopropyl-1-[2-(thiophene-2-carbonylamino)propanoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 336.41 g/mol, XLogP of 1.44, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-cyclopropyl-1-[2-(thiophene-2-carbonylamino)propanoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120979034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).