(3S)-4-[(R)-amino(hydroxy)methyl]-1-(2,6-dimethylphenyl)-4-ethyl-3-methylpyrrolidin-2-one

C16H24N2O2 — CID 163859774

IUPAC(3S)-4-[(R)-amino(hydroxy)methyl]-1-(2,6-dimethylphenyl)-4-ethyl-3-methylpyrrolidin-2-one
SMILESCCC1([C@H](N)O)CN(c2c(C)cccc2C)C(=O)[C@H]1C
InChIInChI=1S/C16H24N2O2/c1-5-16(15(17)20)9-18(14(19)12(16)4)13-10(2)7-6-8-11(13)3/h6-8,12,15,20H,5,9,17H2,1-4H3/t12-,15-,16?/m1/s1
InChIKeyPBLORTFFRZXKTI-CEPMMTIFSA-N
MW276.38 g/mol
LogP1.96
Rot. Bonds3

About (3S)-4-[(R)-amino(hydroxy)methyl]-1-(2,6-dimethylphenyl)-4-ethyl-3-methylpyrrolidin-2-one

(3S)-4-[(R)-amino(hydroxy)methyl]-1-(2,6-dimethylphenyl)-4-ethyl-3-methylpyrrolidin-2-one (PubChem CID 163859774) has the molecular formula C16H24N2O2 and a molecular weight of 276.38 g/mol. Its IUPAC name is (3S)-4-[(R)-amino(hydroxy)methyl]-1-(2,6-dimethylphenyl)-4-ethyl-3-methylpyrrolidin-2-one.

Molecular Properties

Compound Name(3S)-4-[(R)-amino(hydroxy)methyl]-1-(2,6-dimethylphenyl)-4-ethyl-3-methylpyrrolidin-2-one
PubChem CID163859774
Molecular FormulaC16H24N2O2
Molecular Weight276.38 g/mol
Exact Mass276.18
IUPAC Name(3S)-4-[(R)-amino(hydroxy)methyl]-1-(2,6-dimethylphenyl)-4-ethyl-3-methylpyrrolidin-2-one
SMILESCCC1([C@H](N)O)CN(c2c(C)cccc2C)C(=O)[C@H]1C
InChIInChI=1S/C16H24N2O2/c1-5-16(15(17)20)9-18(14(19)12(16)4)13-10(2)7-6-8-11(13)3/h6-8,12,15,20H,5,9,17H2,1-4H3/t12-,15-,16?/m1/s1
InChIKeyPBLORTFFRZXKTI-CEPMMTIFSA-N
XLogP1.96
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-[(R)-amino(hydroxy)methyl]-1-(2,6-dimethylphenyl)-4-ethyl-3-methylpyrrolidin-2-one?
The IUPAC name of (3S)-4-[(R)-amino(hydroxy)methyl]-1-(2,6-dimethylphenyl)-4-ethyl-3-methylpyrrolidin-2-one (CID 163859774) is (3S)-4-[(R)-amino(hydroxy)methyl]-1-(2,6-dimethylphenyl)-4-ethyl-3-methylpyrrolidin-2-one.
What is the SMILES notation for (3S)-4-[(R)-amino(hydroxy)methyl]-1-(2,6-dimethylphenyl)-4-ethyl-3-methylpyrrolidin-2-one?
The canonical SMILES for (3S)-4-[(R)-amino(hydroxy)methyl]-1-(2,6-dimethylphenyl)-4-ethyl-3-methylpyrrolidin-2-one is CCC1([C@H](N)O)CN(c2c(C)cccc2C)C(=O)[C@H]1C.
What is the InChIKey of (3S)-4-[(R)-amino(hydroxy)methyl]-1-(2,6-dimethylphenyl)-4-ethyl-3-methylpyrrolidin-2-one?
The InChIKey is PBLORTFFRZXKTI-CEPMMTIFSA-N. The full InChI is InChI=1S/C16H24N2O2/c1-5-16(15(17)20)9-18(14(19)12(16)4)13-10(2)7-6-8-11(13)3/h6-8,12,15,20H,5,9,17H2,1-4H3/t12-,15-,16?/m1/s1.
What are the key properties of (3S)-4-[(R)-amino(hydroxy)methyl]-1-(2,6-dimethylphenyl)-4-ethyl-3-methylpyrrolidin-2-one?
(3S)-4-[(R)-amino(hydroxy)methyl]-1-(2,6-dimethylphenyl)-4-ethyl-3-methylpyrrolidin-2-one has a molecular weight of 276.38 g/mol, XLogP of 1.96, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[(R)-amino(hydroxy)methyl]-1-(2,6-dimethylphenyl)-4-ethyl-3-methylpyrrolidin-2-one is sourced from PubChem (CID 163859774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).