(4-phenylphenyl)methyl N-[(2S,3S)-2-tert-butyl-4-oxooxetan-3-yl]carbamate

C21H23NO4 — CID 134152906

IUPAC(4-phenylphenyl)methyl N-[(2S,3S)-2-tert-butyl-4-oxooxetan-3-yl]carbamate
SMILESCC(C)(C)[C@@H]1OC(=O)[C@H]1NC(=O)OCc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C21H23NO4/c1-21(2,3)18-17(19(23)26-18)22-20(24)25-13-14-9-11-16(12-10-14)15-7-5-4-6-8-15/h4-12,17-18H,13H2,1-3H3,(H,22,24)/t17-,18+/m0/s1
InChIKeyZAIPGFQJHPUGIG-ZWKOTPCHSA-N
MW353.42 g/mol
LogP3.92
Rot. Bonds4

About (4-phenylphenyl)methyl N-[(2S,3S)-2-tert-butyl-4-oxooxetan-3-yl]carbamate

(4-phenylphenyl)methyl N-[(2S,3S)-2-tert-butyl-4-oxooxetan-3-yl]carbamate (PubChem CID 134152906) has the molecular formula C21H23NO4 and a molecular weight of 353.42 g/mol. Its IUPAC name is (4-phenylphenyl)methyl N-[(2S,3S)-2-tert-butyl-4-oxooxetan-3-yl]carbamate.

Molecular Properties

Compound Name(4-phenylphenyl)methyl N-[(2S,3S)-2-tert-butyl-4-oxooxetan-3-yl]carbamate
PubChem CID134152906
Molecular FormulaC21H23NO4
Molecular Weight353.42 g/mol
Exact Mass353.16
IUPAC Name(4-phenylphenyl)methyl N-[(2S,3S)-2-tert-butyl-4-oxooxetan-3-yl]carbamate
SMILESCC(C)(C)[C@@H]1OC(=O)[C@H]1NC(=O)OCc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C21H23NO4/c1-21(2,3)18-17(19(23)26-18)22-20(24)25-13-14-9-11-16(12-10-14)15-7-5-4-6-8-15/h4-12,17-18H,13H2,1-3H3,(H,22,24)/t17-,18+/m0/s1
InChIKeyZAIPGFQJHPUGIG-ZWKOTPCHSA-N
XLogP3.92
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'four_member_lactones', 'substructure': 'N/A'}

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Related Compounds

(4-phenylphenyl)methyl N-[(2R,3R)-2-methyl-4-oxoazetidin-3-yl]carbamate
CID 86281418
benzyl N-[[(2R,3S,4S)-5-oxo-3,4-bis(phenylmethoxycarbonylamino)oxolan-2-yl]methyl]carbamate
CID 162966313
benzyl N-[(2R,3S)-2-methyl-4-oxoazetidin-3-yl]carbamate
CID 70415779
benzyl N-[(2R,3S)-2-(3,3-dimethyl-2-oxobutyl)-5-oxooxolan-3-yl]carbamate
CID 15370911
benzyl N-(7,9-ditert-butyl-2,8-dioxo-1-oxaspiro[4.5]deca-6,9-dien-3-yl)carbamate
CID 10764861
benzyl N-[(2R,3R)-2-acetyl-4-oxoazetidin-3-yl]carbamate
CID 54247862
benzyl N-(2-acetyl-4-oxoazetidin-3-yl)carbamate
CID 54247861
benzyl N-[(1R,2R)-2-(phenylmethoxycarbonylamino)cyclopropyl]carbamate
CID 11859602
benzyl N-[(3S,4S,5R)-4-hydroxy-5-[[(2S)-oxan-2-yl]oxymethyl]-2-oxooxolan-3-yl]carbamate
CID 102355002
(4-phenylphenyl)methyl N-[2-(4-hydroxyphenyl)ethyl]carbamate
CID 162509952
(4-phenylphenyl)methyl carbamate
CID 123751479
benzyl N-(2-hydroxycyclopropyl)carbamate
CID 69099067

Frequently Asked Questions

What is the IUPAC name of (4-phenylphenyl)methyl N-[(2S,3S)-2-tert-butyl-4-oxooxetan-3-yl]carbamate?
The IUPAC name of (4-phenylphenyl)methyl N-[(2S,3S)-2-tert-butyl-4-oxooxetan-3-yl]carbamate (CID 134152906) is (4-phenylphenyl)methyl N-[(2S,3S)-2-tert-butyl-4-oxooxetan-3-yl]carbamate.
What is the SMILES notation for (4-phenylphenyl)methyl N-[(2S,3S)-2-tert-butyl-4-oxooxetan-3-yl]carbamate?
The canonical SMILES for (4-phenylphenyl)methyl N-[(2S,3S)-2-tert-butyl-4-oxooxetan-3-yl]carbamate is CC(C)(C)[C@@H]1OC(=O)[C@H]1NC(=O)OCc1ccc(-c2ccccc2)cc1.
What is the InChIKey of (4-phenylphenyl)methyl N-[(2S,3S)-2-tert-butyl-4-oxooxetan-3-yl]carbamate?
The InChIKey is ZAIPGFQJHPUGIG-ZWKOTPCHSA-N. The full InChI is InChI=1S/C21H23NO4/c1-21(2,3)18-17(19(23)26-18)22-20(24)25-13-14-9-11-16(12-10-14)15-7-5-4-6-8-15/h4-12,17-18H,13H2,1-3H3,(H,22,24)/t17-,18+/m0/s1.
What are the key properties of (4-phenylphenyl)methyl N-[(2S,3S)-2-tert-butyl-4-oxooxetan-3-yl]carbamate?
(4-phenylphenyl)methyl N-[(2S,3S)-2-tert-butyl-4-oxooxetan-3-yl]carbamate has a molecular weight of 353.42 g/mol, XLogP of 3.92, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-phenylphenyl)methyl N-[(2S,3S)-2-tert-butyl-4-oxooxetan-3-yl]carbamate is sourced from PubChem (CID 134152906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).