(2R)-N-[(1R,3R)-3-ethylsulfanylcyclopentyl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide

C13H24N2O2S — CID 95969227

IUPAC(2R)-N-[(1R,3R)-3-ethylsulfanylcyclopentyl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide
SMILESCCS[C@@H]1CC[C@@H](NC(=O)N2CCC[C@@H]2CO)C1
InChIInChI=1S/C13H24N2O2S/c1-2-18-12-6-5-10(8-12)14-13(17)15-7-3-4-11(15)9-16/h10-12,16H,2-9H2,1H3,(H,14,17)/t10-,11-,12-/m1/s1
InChIKeyVKVIQZULNZXJAG-IJLUTSLNSA-N
MW272.41 g/mol
LogP1.83
Rot. Bonds4

About (2R)-N-[(1R,3R)-3-ethylsulfanylcyclopentyl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide

(2R)-N-[(1R,3R)-3-ethylsulfanylcyclopentyl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide (PubChem CID 95969227) has the molecular formula C13H24N2O2S and a molecular weight of 272.41 g/mol. Its IUPAC name is (2R)-N-[(1R,3R)-3-ethylsulfanylcyclopentyl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(2R)-N-[(1R,3R)-3-ethylsulfanylcyclopentyl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide
PubChem CID95969227
Molecular FormulaC13H24N2O2S
Molecular Weight272.41 g/mol
Exact Mass272.16
IUPAC Name(2R)-N-[(1R,3R)-3-ethylsulfanylcyclopentyl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide
SMILESCCS[C@@H]1CC[C@@H](NC(=O)N2CCC[C@@H]2CO)C1
InChIInChI=1S/C13H24N2O2S/c1-2-18-12-6-5-10(8-12)14-13(17)15-7-3-4-11(15)9-16/h10-12,16H,2-9H2,1H3,(H,14,17)/t10-,11-,12-/m1/s1
InChIKeyVKVIQZULNZXJAG-IJLUTSLNSA-N
XLogP1.83
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.41
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(1R,3R)-3-ethylsulfanylcyclopentyl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide?
The IUPAC name of (2R)-N-[(1R,3R)-3-ethylsulfanylcyclopentyl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide (CID 95969227) is (2R)-N-[(1R,3R)-3-ethylsulfanylcyclopentyl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide.
What is the SMILES notation for (2R)-N-[(1R,3R)-3-ethylsulfanylcyclopentyl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide?
The canonical SMILES for (2R)-N-[(1R,3R)-3-ethylsulfanylcyclopentyl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide is CCS[C@@H]1CC[C@@H](NC(=O)N2CCC[C@@H]2CO)C1.
What is the InChIKey of (2R)-N-[(1R,3R)-3-ethylsulfanylcyclopentyl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide?
The InChIKey is VKVIQZULNZXJAG-IJLUTSLNSA-N. The full InChI is InChI=1S/C13H24N2O2S/c1-2-18-12-6-5-10(8-12)14-13(17)15-7-3-4-11(15)9-16/h10-12,16H,2-9H2,1H3,(H,14,17)/t10-,11-,12-/m1/s1.
What are the key properties of (2R)-N-[(1R,3R)-3-ethylsulfanylcyclopentyl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide?
(2R)-N-[(1R,3R)-3-ethylsulfanylcyclopentyl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide has a molecular weight of 272.41 g/mol, XLogP of 1.83, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(1R,3R)-3-ethylsulfanylcyclopentyl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 95969227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).