(3S,4S)-3-amino-1-benzyl-4-(hydroxymethyl)pyrrolidin-2-one

C12H16N2O2 — CID 156784354

IUPAC(3S,4S)-3-amino-1-benzyl-4-(hydroxymethyl)pyrrolidin-2-one
SMILESN[C@@H]1C(=O)N(Cc2ccccc2)C[C@@H]1CO
InChIInChI=1S/C12H16N2O2/c13-11-10(8-15)7-14(12(11)16)6-9-4-2-1-3-5-9/h1-5,10-11,15H,6-8,13H2/t10-,11+/m1/s1
InChIKeyZINJMVUKLPNFDB-MNOVXSKESA-N
MW220.27 g/mol
LogP-0.04
Rot. Bonds3

About (3S,4S)-3-amino-1-benzyl-4-(hydroxymethyl)pyrrolidin-2-one

(3S,4S)-3-amino-1-benzyl-4-(hydroxymethyl)pyrrolidin-2-one (PubChem CID 156784354) has the molecular formula C12H16N2O2 and a molecular weight of 220.27 g/mol. Its IUPAC name is (3S,4S)-3-amino-1-benzyl-4-(hydroxymethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name(3S,4S)-3-amino-1-benzyl-4-(hydroxymethyl)pyrrolidin-2-one
PubChem CID156784354
Molecular FormulaC12H16N2O2
Molecular Weight220.27 g/mol
Exact Mass220.12
IUPAC Name(3S,4S)-3-amino-1-benzyl-4-(hydroxymethyl)pyrrolidin-2-one
SMILESN[C@@H]1C(=O)N(Cc2ccccc2)C[C@@H]1CO
InChIInChI=1S/C12H16N2O2/c13-11-10(8-15)7-14(12(11)16)6-9-4-2-1-3-5-9/h1-5,10-11,15H,6-8,13H2/t10-,11+/m1/s1
InChIKeyZINJMVUKLPNFDB-MNOVXSKESA-N
XLogP-0.04
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 5-0.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3R,4R)-1-benzyl-3-hydroxy-4-(hydroxymethyl)pyrrolidin-2-one
CID 11600997
(3S,4S)-1-benzyl-3-chloro-4-(chloromethyl)pyrrolidin-2-one
CID 101020826
(3S,4S)-1-benzyl-4-ethyl-3-methylpyrrolidin-2-one
CID 59034735
3-acetyl-1-benzylazetidin-2-one
CID 13222627
(3R)-3-amino-1-benzylpyrrolidin-2-one
CID 11128028
3-amino-1-benzylpyrrolidin-2-one
CID 47002372
(3S,4S)-3-amino-1-benzyl-4-(1H-indol-3-yl)pyrrolidin-2-one
CID 10518687
ethyl (3R,4R,5S)-1-benzyl-5-ethyl-4-hydroxy-2-oxopiperidine-3-carboxylate
CID 102264565
(3R,4R)-1-benzyl-4-(hydroxymethyl)pyrrolidin-3-ol
CID 11579361
(6R)-4-benzyl-2-hydroxy-6-phenylmorpholin-3-one
CID 101359131
1-benzyl-3-(benzylamino)azetidin-2-one
CID 86116144
methyl 1-benzyl-4-hydroxy-5-oxopyrrolidine-3-carboxylate
CID 74066079

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-amino-1-benzyl-4-(hydroxymethyl)pyrrolidin-2-one?
The IUPAC name of (3S,4S)-3-amino-1-benzyl-4-(hydroxymethyl)pyrrolidin-2-one (CID 156784354) is (3S,4S)-3-amino-1-benzyl-4-(hydroxymethyl)pyrrolidin-2-one.
What is the SMILES notation for (3S,4S)-3-amino-1-benzyl-4-(hydroxymethyl)pyrrolidin-2-one?
The canonical SMILES for (3S,4S)-3-amino-1-benzyl-4-(hydroxymethyl)pyrrolidin-2-one is N[C@@H]1C(=O)N(Cc2ccccc2)C[C@@H]1CO.
What is the InChIKey of (3S,4S)-3-amino-1-benzyl-4-(hydroxymethyl)pyrrolidin-2-one?
The InChIKey is ZINJMVUKLPNFDB-MNOVXSKESA-N. The full InChI is InChI=1S/C12H16N2O2/c13-11-10(8-15)7-14(12(11)16)6-9-4-2-1-3-5-9/h1-5,10-11,15H,6-8,13H2/t10-,11+/m1/s1.
What are the key properties of (3S,4S)-3-amino-1-benzyl-4-(hydroxymethyl)pyrrolidin-2-one?
(3S,4S)-3-amino-1-benzyl-4-(hydroxymethyl)pyrrolidin-2-one has a molecular weight of 220.27 g/mol, XLogP of -0.04, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-amino-1-benzyl-4-(hydroxymethyl)pyrrolidin-2-one is sourced from PubChem (CID 156784354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).