(3S)-3-hydroxy-1-[(1R,2R)-2-(3-methylthiophen-2-yl)cyclopropanecarbonyl]pyrrolidine-3-carboxamide

C14H18N2O3S — CID 100623581

IUPAC(3S)-3-hydroxy-1-[(1R,2R)-2-(3-methylthiophen-2-yl)cyclopropanecarbonyl]pyrrolidine-3-carboxamide
SMILESCc1ccsc1[C@@H]1C[C@H]1C(=O)N1CC[C@@](O)(C(N)=O)C1
InChIInChI=1S/C14H18N2O3S/c1-8-2-5-20-11(8)9-6-10(9)12(17)16-4-3-14(19,7-16)13(15)18/h2,5,9-10,19H,3-4,6-7H2,1H3,(H2,15,18)/t9-,10-,14+/m1/s1
InChIKeyNJULZQOPWJMBDY-RULNRJAQSA-N
MW294.38 g/mol
LogP0.61
Rot. Bonds3

About (3S)-3-hydroxy-1-[(1R,2R)-2-(3-methylthiophen-2-yl)cyclopropanecarbonyl]pyrrolidine-3-carboxamide

(3S)-3-hydroxy-1-[(1R,2R)-2-(3-methylthiophen-2-yl)cyclopropanecarbonyl]pyrrolidine-3-carboxamide (PubChem CID 100623581) has the molecular formula C14H18N2O3S and a molecular weight of 294.38 g/mol. Its IUPAC name is (3S)-3-hydroxy-1-[(1R,2R)-2-(3-methylthiophen-2-yl)cyclopropanecarbonyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-3-hydroxy-1-[(1R,2R)-2-(3-methylthiophen-2-yl)cyclopropanecarbonyl]pyrrolidine-3-carboxamide
PubChem CID100623581
Molecular FormulaC14H18N2O3S
Molecular Weight294.38 g/mol
Exact Mass294.10
IUPAC Name(3S)-3-hydroxy-1-[(1R,2R)-2-(3-methylthiophen-2-yl)cyclopropanecarbonyl]pyrrolidine-3-carboxamide
SMILESCc1ccsc1[C@@H]1C[C@H]1C(=O)N1CC[C@@](O)(C(N)=O)C1
InChIInChI=1S/C14H18N2O3S/c1-8-2-5-20-11(8)9-6-10(9)12(17)16-4-3-14(19,7-16)13(15)18/h2,5,9-10,19H,3-4,6-7H2,1H3,(H2,15,18)/t9-,10-,14+/m1/s1
InChIKeyNJULZQOPWJMBDY-RULNRJAQSA-N
XLogP0.61
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-hydroxy-1-[(1R,2R)-2-(3-methylthiophen-2-yl)cyclopropanecarbonyl]pyrrolidine-3-carboxamide?
The IUPAC name of (3S)-3-hydroxy-1-[(1R,2R)-2-(3-methylthiophen-2-yl)cyclopropanecarbonyl]pyrrolidine-3-carboxamide (CID 100623581) is (3S)-3-hydroxy-1-[(1R,2R)-2-(3-methylthiophen-2-yl)cyclopropanecarbonyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-3-hydroxy-1-[(1R,2R)-2-(3-methylthiophen-2-yl)cyclopropanecarbonyl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-3-hydroxy-1-[(1R,2R)-2-(3-methylthiophen-2-yl)cyclopropanecarbonyl]pyrrolidine-3-carboxamide is Cc1ccsc1[C@@H]1C[C@H]1C(=O)N1CC[C@@](O)(C(N)=O)C1.
What is the InChIKey of (3S)-3-hydroxy-1-[(1R,2R)-2-(3-methylthiophen-2-yl)cyclopropanecarbonyl]pyrrolidine-3-carboxamide?
The InChIKey is NJULZQOPWJMBDY-RULNRJAQSA-N. The full InChI is InChI=1S/C14H18N2O3S/c1-8-2-5-20-11(8)9-6-10(9)12(17)16-4-3-14(19,7-16)13(15)18/h2,5,9-10,19H,3-4,6-7H2,1H3,(H2,15,18)/t9-,10-,14+/m1/s1.
What are the key properties of (3S)-3-hydroxy-1-[(1R,2R)-2-(3-methylthiophen-2-yl)cyclopropanecarbonyl]pyrrolidine-3-carboxamide?
(3S)-3-hydroxy-1-[(1R,2R)-2-(3-methylthiophen-2-yl)cyclopropanecarbonyl]pyrrolidine-3-carboxamide has a molecular weight of 294.38 g/mol, XLogP of 0.61, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-hydroxy-1-[(1R,2R)-2-(3-methylthiophen-2-yl)cyclopropanecarbonyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 100623581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).