2-amino-1-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-3-phenylpropan-1-one

C13H18N2O3 — CID 57096305

IUPAC2-amino-1-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-3-phenylpropan-1-one
SMILESNC(Cc1ccccc1)C(=O)N1C[C@H](O)[C@@H](O)C1
InChIInChI=1S/C13H18N2O3/c14-10(6-9-4-2-1-3-5-9)13(18)15-7-11(16)12(17)8-15/h1-5,10-12,16-17H,6-8,14H2/t10?,11-,12-/m0/s1
InChIKeyMBROYYVAXCETOP-RAMGSTBQSA-N
MW250.30 g/mol
LogP-0.88
Rot. Bonds3

About 2-amino-1-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-3-phenylpropan-1-one

2-amino-1-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-3-phenylpropan-1-one (PubChem CID 57096305) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is 2-amino-1-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-3-phenylpropan-1-one.

Molecular Properties

Compound Name2-amino-1-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-3-phenylpropan-1-one
PubChem CID57096305
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name2-amino-1-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-3-phenylpropan-1-one
SMILESNC(Cc1ccccc1)C(=O)N1C[C@H](O)[C@@H](O)C1
InChIInChI=1S/C13H18N2O3/c14-10(6-9-4-2-1-3-5-9)13(18)15-7-11(16)12(17)8-15/h1-5,10-12,16-17H,6-8,14H2/t10?,11-,12-/m0/s1
InChIKeyMBROYYVAXCETOP-RAMGSTBQSA-N
XLogP-0.88
TPSA86.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 5-0.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-1-(3-hydroxyazetidin-1-yl)-3-phenylpropan-1-one;hydrochloride
CID 22610288
(2S)-2-amino-1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-3-(4-hydroxyphenyl)propan-1-one
CID 107220612
(2S)-2-amino-1-(2,6-dimethylmorpholin-4-yl)-3-phenylpropan-1-one
CID 61148531
2-amino-1-(3,4-dimethoxypyrrolidin-1-yl)-3-phenylpropan-1-one
CID 103533196
methyl 1-(2-amino-3-phenylpropanoyl)azetidine-3-carboxylate;hydrochloride
CID 70099178
2-amino-1-(3-methylpyrrolidin-1-yl)-3-phenylpropan-1-one;hydrochloride
CID 119303310
(2S)-2-amino-1-(4-methylpiperazin-1-yl)-3-phenylpropan-1-one
CID 2087046
(2S)-2-amino-1-(4-oxidopiperazin-1-yl)-3-phenylpropan-1-one
CID 88677274
(2R)-2-amino-1-[4-(hydroxymethyl)piperidin-1-yl]-3-phenylpropan-1-one
CID 78985406
(2R)-2-amino-1-[(2R,6S)-2-ethyl-6-methylmorpholin-4-yl]-3-phenylpropan-1-one
CID 125133936
(2S)-2-amino-1-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-3-phenylpropan-1-one
CID 107218805
2-amino-3-phenyl-1-(3-pyrrolidin-1-ylpyrrolidin-1-yl)propan-1-one
CID 63166900

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-3-phenylpropan-1-one?
The IUPAC name of 2-amino-1-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-3-phenylpropan-1-one (CID 57096305) is 2-amino-1-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-3-phenylpropan-1-one.
What is the SMILES notation for 2-amino-1-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-3-phenylpropan-1-one?
The canonical SMILES for 2-amino-1-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-3-phenylpropan-1-one is NC(Cc1ccccc1)C(=O)N1C[C@H](O)[C@@H](O)C1.
What is the InChIKey of 2-amino-1-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-3-phenylpropan-1-one?
The InChIKey is MBROYYVAXCETOP-RAMGSTBQSA-N. The full InChI is InChI=1S/C13H18N2O3/c14-10(6-9-4-2-1-3-5-9)13(18)15-7-11(16)12(17)8-15/h1-5,10-12,16-17H,6-8,14H2/t10?,11-,12-/m0/s1.
What are the key properties of 2-amino-1-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-3-phenylpropan-1-one?
2-amino-1-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-3-phenylpropan-1-one has a molecular weight of 250.30 g/mol, XLogP of -0.88, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-3-phenylpropan-1-one is sourced from PubChem (CID 57096305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).