(3S,4S)-1-(2-hydroxyethyl)-3-(2-methylbutyl)-4-(phenylmethoxyamino)pyrrolidin-2-one

C18H28N2O3 — CID 11131023

IUPAC(3S,4S)-1-(2-hydroxyethyl)-3-(2-methylbutyl)-4-(phenylmethoxyamino)pyrrolidin-2-one
SMILESCCC(C)C[C@@H]1C(=O)N(CCO)C[C@H]1NOCc1ccccc1
InChIInChI=1S/C18H28N2O3/c1-3-14(2)11-16-17(12-20(9-10-21)18(16)22)19-23-13-15-7-5-4-6-8-15/h4-8,14,16-17,19,21H,3,9-13H2,1-2H3/t14?,16-,17+/m0/s1
InChIKeyBOOGWCLNCQUBEC-MWSTZMHHSA-N
MW320.43 g/mol
LogP1.96
Rot. Bonds9

About (3S,4S)-1-(2-hydroxyethyl)-3-(2-methylbutyl)-4-(phenylmethoxyamino)pyrrolidin-2-one

(3S,4S)-1-(2-hydroxyethyl)-3-(2-methylbutyl)-4-(phenylmethoxyamino)pyrrolidin-2-one (PubChem CID 11131023) has the molecular formula C18H28N2O3 and a molecular weight of 320.43 g/mol. Its IUPAC name is (3S,4S)-1-(2-hydroxyethyl)-3-(2-methylbutyl)-4-(phenylmethoxyamino)pyrrolidin-2-one.

Molecular Properties

Compound Name(3S,4S)-1-(2-hydroxyethyl)-3-(2-methylbutyl)-4-(phenylmethoxyamino)pyrrolidin-2-one
PubChem CID11131023
Molecular FormulaC18H28N2O3
Molecular Weight320.43 g/mol
Exact Mass320.21
IUPAC Name(3S,4S)-1-(2-hydroxyethyl)-3-(2-methylbutyl)-4-(phenylmethoxyamino)pyrrolidin-2-one
SMILESCCC(C)C[C@@H]1C(=O)N(CCO)C[C@H]1NOCc1ccccc1
InChIInChI=1S/C18H28N2O3/c1-3-14(2)11-16-17(12-20(9-10-21)18(16)22)19-23-13-15-7-5-4-6-8-15/h4-8,14,16-17,19,21H,3,9-13H2,1-2H3/t14?,16-,17+/m0/s1
InChIKeyBOOGWCLNCQUBEC-MWSTZMHHSA-N
XLogP1.96
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(2-hydroxyethyl)-3-(2-methylbutyl)-4-(phenylmethoxyamino)pyrrolidin-2-one?
The IUPAC name of (3S,4S)-1-(2-hydroxyethyl)-3-(2-methylbutyl)-4-(phenylmethoxyamino)pyrrolidin-2-one (CID 11131023) is (3S,4S)-1-(2-hydroxyethyl)-3-(2-methylbutyl)-4-(phenylmethoxyamino)pyrrolidin-2-one.
What is the SMILES notation for (3S,4S)-1-(2-hydroxyethyl)-3-(2-methylbutyl)-4-(phenylmethoxyamino)pyrrolidin-2-one?
The canonical SMILES for (3S,4S)-1-(2-hydroxyethyl)-3-(2-methylbutyl)-4-(phenylmethoxyamino)pyrrolidin-2-one is CCC(C)C[C@@H]1C(=O)N(CCO)C[C@H]1NOCc1ccccc1.
What is the InChIKey of (3S,4S)-1-(2-hydroxyethyl)-3-(2-methylbutyl)-4-(phenylmethoxyamino)pyrrolidin-2-one?
The InChIKey is BOOGWCLNCQUBEC-MWSTZMHHSA-N. The full InChI is InChI=1S/C18H28N2O3/c1-3-14(2)11-16-17(12-20(9-10-21)18(16)22)19-23-13-15-7-5-4-6-8-15/h4-8,14,16-17,19,21H,3,9-13H2,1-2H3/t14?,16-,17+/m0/s1.
What are the key properties of (3S,4S)-1-(2-hydroxyethyl)-3-(2-methylbutyl)-4-(phenylmethoxyamino)pyrrolidin-2-one?
(3S,4S)-1-(2-hydroxyethyl)-3-(2-methylbutyl)-4-(phenylmethoxyamino)pyrrolidin-2-one has a molecular weight of 320.43 g/mol, XLogP of 1.96, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(2-hydroxyethyl)-3-(2-methylbutyl)-4-(phenylmethoxyamino)pyrrolidin-2-one is sourced from PubChem (CID 11131023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).