(2R)-N-[cyclopropyl(1,3-thiazol-2-yl)methyl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide

C13H19N3O2S — CID 71867890

IUPAC(2R)-N-[cyclopropyl(1,3-thiazol-2-yl)methyl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide
SMILESO=C(NC(c1nccs1)C1CC1)N1CCC[C@@H]1CO
InChIInChI=1S/C13H19N3O2S/c17-8-10-2-1-6-16(10)13(18)15-11(9-3-4-9)12-14-5-7-19-12/h5,7,9-11,17H,1-4,6,8H2,(H,15,18)/t10-,11?/m1/s1
InChIKeyAVAPJBVHSYRMLE-NFJWQWPMSA-N
MW281.38 g/mol
LogP1.76
Rot. Bonds4

About (2R)-N-[cyclopropyl(1,3-thiazol-2-yl)methyl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide

(2R)-N-[cyclopropyl(1,3-thiazol-2-yl)methyl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide (PubChem CID 71867890) has the molecular formula C13H19N3O2S and a molecular weight of 281.38 g/mol. Its IUPAC name is (2R)-N-[cyclopropyl(1,3-thiazol-2-yl)methyl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(2R)-N-[cyclopropyl(1,3-thiazol-2-yl)methyl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide
PubChem CID71867890
Molecular FormulaC13H19N3O2S
Molecular Weight281.38 g/mol
Exact Mass281.12
IUPAC Name(2R)-N-[cyclopropyl(1,3-thiazol-2-yl)methyl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide
SMILESO=C(NC(c1nccs1)C1CC1)N1CCC[C@@H]1CO
InChIInChI=1S/C13H19N3O2S/c17-8-10-2-1-6-16(10)13(18)15-11(9-3-4-9)12-14-5-7-19-12/h5,7,9-11,17H,1-4,6,8H2,(H,15,18)/t10-,11?/m1/s1
InChIKeyAVAPJBVHSYRMLE-NFJWQWPMSA-N
XLogP1.76
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[cyclopropyl(1,3-thiazol-2-yl)methyl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide?
The IUPAC name of (2R)-N-[cyclopropyl(1,3-thiazol-2-yl)methyl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide (CID 71867890) is (2R)-N-[cyclopropyl(1,3-thiazol-2-yl)methyl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide.
What is the SMILES notation for (2R)-N-[cyclopropyl(1,3-thiazol-2-yl)methyl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide?
The canonical SMILES for (2R)-N-[cyclopropyl(1,3-thiazol-2-yl)methyl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide is O=C(NC(c1nccs1)C1CC1)N1CCC[C@@H]1CO.
What is the InChIKey of (2R)-N-[cyclopropyl(1,3-thiazol-2-yl)methyl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide?
The InChIKey is AVAPJBVHSYRMLE-NFJWQWPMSA-N. The full InChI is InChI=1S/C13H19N3O2S/c17-8-10-2-1-6-16(10)13(18)15-11(9-3-4-9)12-14-5-7-19-12/h5,7,9-11,17H,1-4,6,8H2,(H,15,18)/t10-,11?/m1/s1.
What are the key properties of (2R)-N-[cyclopropyl(1,3-thiazol-2-yl)methyl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide?
(2R)-N-[cyclopropyl(1,3-thiazol-2-yl)methyl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide has a molecular weight of 281.38 g/mol, XLogP of 1.76, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[cyclopropyl(1,3-thiazol-2-yl)methyl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 71867890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).