N-[(4-hydroxypyrrolidin-3-yl)methyl]-2-phenylsulfanylbutanamide

C15H22N2O2S — CID 120947547

IUPACN-[(4-hydroxypyrrolidin-3-yl)methyl]-2-phenylsulfanylbutanamide
SMILESCCC(Sc1ccccc1)C(=O)NCC1CNCC1O
InChIInChI=1S/C15H22N2O2S/c1-2-14(20-12-6-4-3-5-7-12)15(19)17-9-11-8-16-10-13(11)18/h3-7,11,13-14,16,18H,2,8-10H2,1H3,(H,17,19)
InChIKeyMMERXQBWTUFKCX-UHFFFAOYSA-N
MW294.42 g/mol
LogP1.25
Rot. Bonds6

About N-[(4-hydroxypyrrolidin-3-yl)methyl]-2-phenylsulfanylbutanamide

N-[(4-hydroxypyrrolidin-3-yl)methyl]-2-phenylsulfanylbutanamide (PubChem CID 120947547) has the molecular formula C15H22N2O2S and a molecular weight of 294.42 g/mol. Its IUPAC name is N-[(4-hydroxypyrrolidin-3-yl)methyl]-2-phenylsulfanylbutanamide.

Molecular Properties

Compound NameN-[(4-hydroxypyrrolidin-3-yl)methyl]-2-phenylsulfanylbutanamide
PubChem CID120947547
Molecular FormulaC15H22N2O2S
Molecular Weight294.42 g/mol
Exact Mass294.14
IUPAC NameN-[(4-hydroxypyrrolidin-3-yl)methyl]-2-phenylsulfanylbutanamide
SMILESCCC(Sc1ccccc1)C(=O)NCC1CNCC1O
InChIInChI=1S/C15H22N2O2S/c1-2-14(20-12-6-4-3-5-7-12)15(19)17-9-11-8-16-10-13(11)18/h3-7,11,13-14,16,18H,2,8-10H2,1H3,(H,17,19)
InChIKeyMMERXQBWTUFKCX-UHFFFAOYSA-N
XLogP1.25
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.42
LogP ≤ 51.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4-hydroxypyrrolidin-3-yl)methyl]-3-methyl-2-phenylbutanamide
CID 120948957
N-[(4-hydroxypyrrolidin-3-yl)methyl]-2-phenoxypropanamide
CID 120948053
N-benzyl-2-phenylsulfanylbutanamide
CID 86913040
2-[ethyl(methyl)amino]-N-[(4-hydroxypyrrolidin-3-yl)methyl]-2-phenylacetamide;dihydrochloride
CID 120943741
N-(2-amino-2-methylpropyl)-2-phenylsulfanylbutanamide
CID 119628134
N-(8-azabicyclo[3.2.1]octan-3-yl)-2-phenylsulfanylbutanamide;hydrochloride
CID 119457312
2-(2-fluorophenyl)sulfanyl-N-[(4-hydroxypyrrolidin-3-yl)methyl]-2-phenylacetamide
CID 120945699
N-[3-(methylamino)propyl]-2-phenylsulfanylbutanamide;hydrochloride
CID 119431776
N-[(4-hydroxypyrrolidin-3-yl)methyl]-4-propan-2-ylsulfanylbenzamide
CID 120945270
N-[(4-hydroxypyrrolidin-3-yl)methyl]-2-(phenylcarbamoylamino)propanamide
CID 120945132
2-(2,4-dimethylphenyl)sulfanyl-N-[(4-hydroxypyrrolidin-3-yl)methyl]-2-phenylacetamide;hydrochloride
CID 120949038
(2R)-2-phenylsulfanylbutanoic acid
CID 10058517

Frequently Asked Questions

What is the IUPAC name of N-[(4-hydroxypyrrolidin-3-yl)methyl]-2-phenylsulfanylbutanamide?
The IUPAC name of N-[(4-hydroxypyrrolidin-3-yl)methyl]-2-phenylsulfanylbutanamide (CID 120947547) is N-[(4-hydroxypyrrolidin-3-yl)methyl]-2-phenylsulfanylbutanamide.
What is the SMILES notation for N-[(4-hydroxypyrrolidin-3-yl)methyl]-2-phenylsulfanylbutanamide?
The canonical SMILES for N-[(4-hydroxypyrrolidin-3-yl)methyl]-2-phenylsulfanylbutanamide is CCC(Sc1ccccc1)C(=O)NCC1CNCC1O.
What is the InChIKey of N-[(4-hydroxypyrrolidin-3-yl)methyl]-2-phenylsulfanylbutanamide?
The InChIKey is MMERXQBWTUFKCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2S/c1-2-14(20-12-6-4-3-5-7-12)15(19)17-9-11-8-16-10-13(11)18/h3-7,11,13-14,16,18H,2,8-10H2,1H3,(H,17,19).
What are the key properties of N-[(4-hydroxypyrrolidin-3-yl)methyl]-2-phenylsulfanylbutanamide?
N-[(4-hydroxypyrrolidin-3-yl)methyl]-2-phenylsulfanylbutanamide has a molecular weight of 294.42 g/mol, XLogP of 1.25, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-hydroxypyrrolidin-3-yl)methyl]-2-phenylsulfanylbutanamide is sourced from PubChem (CID 120947547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).