(3S,4S)-3,4-dihydroxy-N-propan-2-yl-1-(thiophene-3-carbonyl)pyrrolidine-2-carboxamide

C13H18N2O4S — CID 59317196

IUPAC(3S,4S)-3,4-dihydroxy-N-propan-2-yl-1-(thiophene-3-carbonyl)pyrrolidine-2-carboxamide
SMILESCC(C)NC(=O)C1[C@H](O)[C@@H](O)CN1C(=O)c1ccsc1
InChIInChI=1S/C13H18N2O4S/c1-7(2)14-12(18)10-11(17)9(16)5-15(10)13(19)8-3-4-20-6-8/h3-4,6-7,9-11,16-17H,5H2,1-2H3,(H,14,18)/t9-,10?,11+/m0/s1
InChIKeyLSPAIVPQINZDJC-KHUXNXPUSA-N
MW298.36 g/mol
LogP-0.18
Rot. Bonds3

About (3S,4S)-3,4-dihydroxy-N-propan-2-yl-1-(thiophene-3-carbonyl)pyrrolidine-2-carboxamide

(3S,4S)-3,4-dihydroxy-N-propan-2-yl-1-(thiophene-3-carbonyl)pyrrolidine-2-carboxamide (PubChem CID 59317196) has the molecular formula C13H18N2O4S and a molecular weight of 298.36 g/mol. Its IUPAC name is (3S,4S)-3,4-dihydroxy-N-propan-2-yl-1-(thiophene-3-carbonyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(3S,4S)-3,4-dihydroxy-N-propan-2-yl-1-(thiophene-3-carbonyl)pyrrolidine-2-carboxamide
PubChem CID59317196
Molecular FormulaC13H18N2O4S
Molecular Weight298.36 g/mol
Exact Mass298.10
IUPAC Name(3S,4S)-3,4-dihydroxy-N-propan-2-yl-1-(thiophene-3-carbonyl)pyrrolidine-2-carboxamide
SMILESCC(C)NC(=O)C1[C@H](O)[C@@H](O)CN1C(=O)c1ccsc1
InChIInChI=1S/C13H18N2O4S/c1-7(2)14-12(18)10-11(17)9(16)5-15(10)13(19)8-3-4-20-6-8/h3-4,6-7,9-11,16-17H,5H2,1-2H3,(H,14,18)/t9-,10?,11+/m0/s1
InChIKeyLSPAIVPQINZDJC-KHUXNXPUSA-N
XLogP-0.18
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 5-0.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3,4-dihydroxy-N-propan-2-yl-1-(thiophene-3-carbonyl)pyrrolidine-2-carboxamide?
The IUPAC name of (3S,4S)-3,4-dihydroxy-N-propan-2-yl-1-(thiophene-3-carbonyl)pyrrolidine-2-carboxamide (CID 59317196) is (3S,4S)-3,4-dihydroxy-N-propan-2-yl-1-(thiophene-3-carbonyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (3S,4S)-3,4-dihydroxy-N-propan-2-yl-1-(thiophene-3-carbonyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (3S,4S)-3,4-dihydroxy-N-propan-2-yl-1-(thiophene-3-carbonyl)pyrrolidine-2-carboxamide is CC(C)NC(=O)C1[C@H](O)[C@@H](O)CN1C(=O)c1ccsc1.
What is the InChIKey of (3S,4S)-3,4-dihydroxy-N-propan-2-yl-1-(thiophene-3-carbonyl)pyrrolidine-2-carboxamide?
The InChIKey is LSPAIVPQINZDJC-KHUXNXPUSA-N. The full InChI is InChI=1S/C13H18N2O4S/c1-7(2)14-12(18)10-11(17)9(16)5-15(10)13(19)8-3-4-20-6-8/h3-4,6-7,9-11,16-17H,5H2,1-2H3,(H,14,18)/t9-,10?,11+/m0/s1.
What are the key properties of (3S,4S)-3,4-dihydroxy-N-propan-2-yl-1-(thiophene-3-carbonyl)pyrrolidine-2-carboxamide?
(3S,4S)-3,4-dihydroxy-N-propan-2-yl-1-(thiophene-3-carbonyl)pyrrolidine-2-carboxamide has a molecular weight of 298.36 g/mol, XLogP of -0.18, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3,4-dihydroxy-N-propan-2-yl-1-(thiophene-3-carbonyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 59317196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).