(3S)-1-[(3R)-3-hydroxypyrrolidin-1-yl]-3-phenylbutan-1-one

C14H19NO2 — CID 129471018

IUPAC(3S)-1-[(3R)-3-hydroxypyrrolidin-1-yl]-3-phenylbutan-1-one
SMILESC[C@@H](CC(=O)N1CC[C@@H](O)C1)c1ccccc1
InChIInChI=1S/C14H19NO2/c1-11(12-5-3-2-4-6-12)9-14(17)15-8-7-13(16)10-15/h2-6,11,13,16H,7-10H2,1H3/t11-,13+/m0/s1
InChIKeyHCMKXVVLDMLKDF-WCQYABFASA-N
MW233.31 g/mol
LogP1.77
Rot. Bonds3

About (3S)-1-[(3R)-3-hydroxypyrrolidin-1-yl]-3-phenylbutan-1-one

(3S)-1-[(3R)-3-hydroxypyrrolidin-1-yl]-3-phenylbutan-1-one (PubChem CID 129471018) has the molecular formula C14H19NO2 and a molecular weight of 233.31 g/mol. Its IUPAC name is (3S)-1-[(3R)-3-hydroxypyrrolidin-1-yl]-3-phenylbutan-1-one.

Molecular Properties

Compound Name(3S)-1-[(3R)-3-hydroxypyrrolidin-1-yl]-3-phenylbutan-1-one
PubChem CID129471018
Molecular FormulaC14H19NO2
Molecular Weight233.31 g/mol
Exact Mass233.14
IUPAC Name(3S)-1-[(3R)-3-hydroxypyrrolidin-1-yl]-3-phenylbutan-1-one
SMILESC[C@@H](CC(=O)N1CC[C@@H](O)C1)c1ccccc1
InChIInChI=1S/C14H19NO2/c1-11(12-5-3-2-4-6-12)9-14(17)15-8-7-13(16)10-15/h2-6,11,13,16H,7-10H2,1H3/t11-,13+/m0/s1
InChIKeyHCMKXVVLDMLKDF-WCQYABFASA-N
XLogP1.77
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3S)-1-[(3S)-3-hydroxypyrrolidin-1-yl]-3-(4-methoxyphenyl)butan-1-one
CID 97033127
1-[(3S)-3-hydroxypyrrolidin-1-yl]-3-(4-methoxyphenyl)butan-1-one
CID 71922615
3-amino-1-(3-hydroxypyrrolidin-1-yl)-3-phenylpropan-1-one
CID 62941753
1-(4-aminopiperidin-1-yl)-3-phenylbutan-1-one
CID 72638559
1-[4-(methylamino)piperidin-1-yl]-3-phenylbutan-1-one;hydrochloride
CID 119561474
(3S)-1-(azepan-1-yl)-3-phenylbutan-1-one
CID 2164015
3-benzyl-1-[(3R)-3-hydroxypyrrolidin-1-yl]-4-phenylbutan-1-one
CID 111970521
4-amino-1-[(3R)-3-hydroxypyrrolidin-1-yl]-4-phenylbutan-1-one
CID 107217247
4-amino-1-(3-hydroxypyrrolidin-1-yl)-4-phenylbutan-1-one
CID 63323919
(2R)-4-[(3R)-3-phenylbutanoyl]morpholine-2-carboxylic acid
CID 124692903
N-phenyl-1-(3-phenylbutanoyl)piperidine-4-carboxamide
CID 17409720
(3S,4S)-4-methyl-1-(3-phenylbutanoyl)pyrrolidine-3-carboxylic acid
CID 120951995

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(3R)-3-hydroxypyrrolidin-1-yl]-3-phenylbutan-1-one?
The IUPAC name of (3S)-1-[(3R)-3-hydroxypyrrolidin-1-yl]-3-phenylbutan-1-one (CID 129471018) is (3S)-1-[(3R)-3-hydroxypyrrolidin-1-yl]-3-phenylbutan-1-one.
What is the SMILES notation for (3S)-1-[(3R)-3-hydroxypyrrolidin-1-yl]-3-phenylbutan-1-one?
The canonical SMILES for (3S)-1-[(3R)-3-hydroxypyrrolidin-1-yl]-3-phenylbutan-1-one is C[C@@H](CC(=O)N1CC[C@@H](O)C1)c1ccccc1.
What is the InChIKey of (3S)-1-[(3R)-3-hydroxypyrrolidin-1-yl]-3-phenylbutan-1-one?
The InChIKey is HCMKXVVLDMLKDF-WCQYABFASA-N. The full InChI is InChI=1S/C14H19NO2/c1-11(12-5-3-2-4-6-12)9-14(17)15-8-7-13(16)10-15/h2-6,11,13,16H,7-10H2,1H3/t11-,13+/m0/s1.
What are the key properties of (3S)-1-[(3R)-3-hydroxypyrrolidin-1-yl]-3-phenylbutan-1-one?
(3S)-1-[(3R)-3-hydroxypyrrolidin-1-yl]-3-phenylbutan-1-one has a molecular weight of 233.31 g/mol, XLogP of 1.77, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(3R)-3-hydroxypyrrolidin-1-yl]-3-phenylbutan-1-one is sourced from PubChem (CID 129471018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).