(4S,5S)-2-benzyl-4-(2-methylpropyl)-5-(phenylmethoxyamino)oxazinan-3-one

C22H28N2O3 — CID 102464280

IUPAC(4S,5S)-2-benzyl-4-(2-methylpropyl)-5-(phenylmethoxyamino)oxazinan-3-one
SMILESCC(C)C[C@@H]1C(=O)N(Cc2ccccc2)OC[C@H]1NOCc1ccccc1
InChIInChI=1S/C22H28N2O3/c1-17(2)13-20-21(23-26-15-19-11-7-4-8-12-19)16-27-24(22(20)25)14-18-9-5-3-6-10-18/h3-12,17,20-21,23H,13-16H2,1-2H3/t20-,21+/m0/s1
InChIKeyJCLODIWFKHDFRP-LEWJYISDSA-N
MW368.48 g/mol
LogP3.71
Rot. Bonds8

About (4S,5S)-2-benzyl-4-(2-methylpropyl)-5-(phenylmethoxyamino)oxazinan-3-one

(4S,5S)-2-benzyl-4-(2-methylpropyl)-5-(phenylmethoxyamino)oxazinan-3-one (PubChem CID 102464280) has the molecular formula C22H28N2O3 and a molecular weight of 368.48 g/mol. Its IUPAC name is (4S,5S)-2-benzyl-4-(2-methylpropyl)-5-(phenylmethoxyamino)oxazinan-3-one.

Molecular Properties

Compound Name(4S,5S)-2-benzyl-4-(2-methylpropyl)-5-(phenylmethoxyamino)oxazinan-3-one
PubChem CID102464280
Molecular FormulaC22H28N2O3
Molecular Weight368.48 g/mol
Exact Mass368.21
IUPAC Name(4S,5S)-2-benzyl-4-(2-methylpropyl)-5-(phenylmethoxyamino)oxazinan-3-one
SMILESCC(C)C[C@@H]1C(=O)N(Cc2ccccc2)OC[C@H]1NOCc1ccccc1
InChIInChI=1S/C22H28N2O3/c1-17(2)13-20-21(23-26-15-19-11-7-4-8-12-19)16-27-24(22(20)25)14-18-9-5-3-6-10-18/h3-12,17,20-21,23H,13-16H2,1-2H3/t20-,21+/m0/s1
InChIKeyJCLODIWFKHDFRP-LEWJYISDSA-N
XLogP3.71
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4S,5S)-2-benzyl-5-(methoxyamino)-4-propyloxazinan-3-one
CID 102464279
(3S,4S)-1-(2-hydroxyethyl)-3-(2-methylbutyl)-4-(phenylmethoxyamino)pyrrolidin-2-one
CID 11131023
1-benzyl-5-methyl-N-phenylmethoxypyrrolidin-3-amine
CID 130528313
(4aS,5R,6S,8aR)-3-benzyl-5,6-dimethyl-4a,5,6,8a-tetrahydro-1H-2,3-benzoxazin-4-one
CID 15497988
(4aS,6R,8aR)-3-benzyl-6-methyl-4a,5,6,8a-tetrahydro-1H-2,3-benzoxazin-4-one
CID 15497976
1-N,2-N-bis(phenylmethoxy)cyclohexane-1,2-diamine
CID 3839523
cis-(1S,2R)-1-N,2-N-bis(phenylmethoxy)cyclohexane-1,2-diamine;dihydrochloride
CID 131665573
tert-butyl 2-[(4R)-2-benzyl-3-oxo-1,2-oxazolidin-4-yl]acetate
CID 147034000
5-methyl-N-phenylmethoxy-2-propan-2-ylcyclohexan-1-amine
CID 82708859
(4R,5S)-5-methyl-4-(2-methylpropyl)-3-phenylmethoxy-1,3-oxazolidin-2-one
CID 131848700
methyl 2-[3-benzyl-5-(2-methylpropyl)-2,4-dioxoimidazolidin-1-yl]acetate
CID 142133689
4-benzyl-2,5-dimethylmorpholin-3-one
CID 123662409

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-2-benzyl-4-(2-methylpropyl)-5-(phenylmethoxyamino)oxazinan-3-one?
The IUPAC name of (4S,5S)-2-benzyl-4-(2-methylpropyl)-5-(phenylmethoxyamino)oxazinan-3-one (CID 102464280) is (4S,5S)-2-benzyl-4-(2-methylpropyl)-5-(phenylmethoxyamino)oxazinan-3-one.
What is the SMILES notation for (4S,5S)-2-benzyl-4-(2-methylpropyl)-5-(phenylmethoxyamino)oxazinan-3-one?
The canonical SMILES for (4S,5S)-2-benzyl-4-(2-methylpropyl)-5-(phenylmethoxyamino)oxazinan-3-one is CC(C)C[C@@H]1C(=O)N(Cc2ccccc2)OC[C@H]1NOCc1ccccc1.
What is the InChIKey of (4S,5S)-2-benzyl-4-(2-methylpropyl)-5-(phenylmethoxyamino)oxazinan-3-one?
The InChIKey is JCLODIWFKHDFRP-LEWJYISDSA-N. The full InChI is InChI=1S/C22H28N2O3/c1-17(2)13-20-21(23-26-15-19-11-7-4-8-12-19)16-27-24(22(20)25)14-18-9-5-3-6-10-18/h3-12,17,20-21,23H,13-16H2,1-2H3/t20-,21+/m0/s1.
What are the key properties of (4S,5S)-2-benzyl-4-(2-methylpropyl)-5-(phenylmethoxyamino)oxazinan-3-one?
(4S,5S)-2-benzyl-4-(2-methylpropyl)-5-(phenylmethoxyamino)oxazinan-3-one has a molecular weight of 368.48 g/mol, XLogP of 3.71, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-2-benzyl-4-(2-methylpropyl)-5-(phenylmethoxyamino)oxazinan-3-one is sourced from PubChem (CID 102464280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).