benzyl N-[(2S,3S)-2-(hydroxymethyl)-4-oxo-1-[(1R)-1-phenylethyl]azetidin-3-yl]carbamate

C20H22N2O4 — CID 14413859

IUPACbenzyl N-[(2S,3S)-2-(hydroxymethyl)-4-oxo-1-[(1R)-1-phenylethyl]azetidin-3-yl]carbamate
SMILESC[C@H](c1ccccc1)N1C(=O)[C@@H](NC(=O)OCc2ccccc2)[C@H]1CO
InChIInChI=1S/C20H22N2O4/c1-14(16-10-6-3-7-11-16)22-17(12-23)18(19(22)24)21-20(25)26-13-15-8-4-2-5-9-15/h2-11,14,17-18,23H,12-13H2,1H3,(H,21,25)/t14-,17-,18+/m1/s1
InChIKeyFVLMHOGVFBAYQB-OLMNPRSZSA-N
MW354.41 g/mol
LogP2.25
Rot. Bonds6

About benzyl N-[(2S,3S)-2-(hydroxymethyl)-4-oxo-1-[(1R)-1-phenylethyl]azetidin-3-yl]carbamate

benzyl N-[(2S,3S)-2-(hydroxymethyl)-4-oxo-1-[(1R)-1-phenylethyl]azetidin-3-yl]carbamate (PubChem CID 14413859) has the molecular formula C20H22N2O4 and a molecular weight of 354.41 g/mol. Its IUPAC name is benzyl N-[(2S,3S)-2-(hydroxymethyl)-4-oxo-1-[(1R)-1-phenylethyl]azetidin-3-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S,3S)-2-(hydroxymethyl)-4-oxo-1-[(1R)-1-phenylethyl]azetidin-3-yl]carbamate
PubChem CID14413859
Molecular FormulaC20H22N2O4
Molecular Weight354.41 g/mol
Exact Mass354.16
IUPAC Namebenzyl N-[(2S,3S)-2-(hydroxymethyl)-4-oxo-1-[(1R)-1-phenylethyl]azetidin-3-yl]carbamate
SMILESC[C@H](c1ccccc1)N1C(=O)[C@@H](NC(=O)OCc2ccccc2)[C@H]1CO
InChIInChI=1S/C20H22N2O4/c1-14(16-10-6-3-7-11-16)22-17(12-23)18(19(22)24)21-20(25)26-13-15-8-4-2-5-9-15/h2-11,14,17-18,23H,12-13H2,1H3,(H,21,25)/t14-,17-,18+/m1/s1
InChIKeyFVLMHOGVFBAYQB-OLMNPRSZSA-N
XLogP2.25
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S,3S)-2-(hydroxymethyl)-4-oxo-1-[(1R)-1-phenylethyl]azetidin-3-yl]carbamate?
The IUPAC name of benzyl N-[(2S,3S)-2-(hydroxymethyl)-4-oxo-1-[(1R)-1-phenylethyl]azetidin-3-yl]carbamate (CID 14413859) is benzyl N-[(2S,3S)-2-(hydroxymethyl)-4-oxo-1-[(1R)-1-phenylethyl]azetidin-3-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S,3S)-2-(hydroxymethyl)-4-oxo-1-[(1R)-1-phenylethyl]azetidin-3-yl]carbamate?
The canonical SMILES for benzyl N-[(2S,3S)-2-(hydroxymethyl)-4-oxo-1-[(1R)-1-phenylethyl]azetidin-3-yl]carbamate is C[C@H](c1ccccc1)N1C(=O)[C@@H](NC(=O)OCc2ccccc2)[C@H]1CO.
What is the InChIKey of benzyl N-[(2S,3S)-2-(hydroxymethyl)-4-oxo-1-[(1R)-1-phenylethyl]azetidin-3-yl]carbamate?
The InChIKey is FVLMHOGVFBAYQB-OLMNPRSZSA-N. The full InChI is InChI=1S/C20H22N2O4/c1-14(16-10-6-3-7-11-16)22-17(12-23)18(19(22)24)21-20(25)26-13-15-8-4-2-5-9-15/h2-11,14,17-18,23H,12-13H2,1H3,(H,21,25)/t14-,17-,18+/m1/s1.
What are the key properties of benzyl N-[(2S,3S)-2-(hydroxymethyl)-4-oxo-1-[(1R)-1-phenylethyl]azetidin-3-yl]carbamate?
benzyl N-[(2S,3S)-2-(hydroxymethyl)-4-oxo-1-[(1R)-1-phenylethyl]azetidin-3-yl]carbamate has a molecular weight of 354.41 g/mol, XLogP of 2.25, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S,3S)-2-(hydroxymethyl)-4-oxo-1-[(1R)-1-phenylethyl]azetidin-3-yl]carbamate is sourced from PubChem (CID 14413859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).