benzyl N-[(2R,3S)-2-(2-bromoethoxy)-4-oxoazetidin-3-yl]carbamate

C13H15BrN2O4 — CID 15858810

IUPACbenzyl N-[(2R,3S)-2-(2-bromoethoxy)-4-oxoazetidin-3-yl]carbamate
SMILESO=C(N[C@@H]1C(=O)N[C@@H]1OCCBr)OCc1ccccc1
InChIInChI=1S/C13H15BrN2O4/c14-6-7-19-12-10(11(17)16-12)15-13(18)20-8-9-4-2-1-3-5-9/h1-5,10,12H,6-8H2,(H,15,18)(H,16,17)/t10-,12-/m1/s1
InChIKeyHFWGEXXQVPVKQU-ZYHUDNBSSA-N
MW343.18 g/mol
LogP1.15
Rot. Bonds6

About benzyl N-[(2R,3S)-2-(2-bromoethoxy)-4-oxoazetidin-3-yl]carbamate

benzyl N-[(2R,3S)-2-(2-bromoethoxy)-4-oxoazetidin-3-yl]carbamate (PubChem CID 15858810) has the molecular formula C13H15BrN2O4 and a molecular weight of 343.18 g/mol. Its IUPAC name is benzyl N-[(2R,3S)-2-(2-bromoethoxy)-4-oxoazetidin-3-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2R,3S)-2-(2-bromoethoxy)-4-oxoazetidin-3-yl]carbamate
PubChem CID15858810
Molecular FormulaC13H15BrN2O4
Molecular Weight343.18 g/mol
Exact Mass342.02
IUPAC Namebenzyl N-[(2R,3S)-2-(2-bromoethoxy)-4-oxoazetidin-3-yl]carbamate
SMILESO=C(N[C@@H]1C(=O)N[C@@H]1OCCBr)OCc1ccccc1
InChIInChI=1S/C13H15BrN2O4/c14-6-7-19-12-10(11(17)16-12)15-13(18)20-8-9-4-2-1-3-5-9/h1-5,10,12H,6-8H2,(H,15,18)(H,16,17)/t10-,12-/m1/s1
InChIKeyHFWGEXXQVPVKQU-ZYHUDNBSSA-N
XLogP1.15
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.18
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-(2-oxo-4-phenoxyazetidin-3-yl)carbamate
CID 54479778
benzyl N-[(2R,3S)-2-methyl-4-oxoazetidin-3-yl]carbamate
CID 70415779
benzyl N-[(2R,3R)-2-acetyl-4-oxoazetidin-3-yl]carbamate
CID 54247862
benzyl N-(2-acetyl-4-oxoazetidin-3-yl)carbamate
CID 54247861
(4-phenylphenyl)methyl N-[(2R,3R)-2-methyl-4-oxoazetidin-3-yl]carbamate
CID 86281418
methyl 3-[4-oxo-3-(phenylmethoxycarbonylamino)azetidin-2-yl]propanoate
CID 67630207
benzyl N-[(2S)-1-[[(2S,3S)-2-(1-bromoethoxy)-4-oxoazetidin-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 70097158
2-formamidoethyl [4-oxo-3-(phenylmethoxycarbonylamino)azetidin-2-yl]methyl carbonate
CID 15671336
benzyl N-(2-hydroxycyclopropyl)carbamate
CID 69099067
benzyl N-[(3R,4S,5S,6E)-2-oxo-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethylidene)piperidin-3-yl]carbamate
CID 177403390
benzyl N-[(1S,2R,4S,5S)-4,5-dihydroxy-2-(phenylmethoxycarbonylamino)cyclohexyl]carbamate
CID 70892702
benzyl N-[4-[[4-(phenylmethoxycarbonylamino)cyclohexyl]methyl]cyclohexyl]carbamate
CID 10345017

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2R,3S)-2-(2-bromoethoxy)-4-oxoazetidin-3-yl]carbamate?
The IUPAC name of benzyl N-[(2R,3S)-2-(2-bromoethoxy)-4-oxoazetidin-3-yl]carbamate (CID 15858810) is benzyl N-[(2R,3S)-2-(2-bromoethoxy)-4-oxoazetidin-3-yl]carbamate.
What is the SMILES notation for benzyl N-[(2R,3S)-2-(2-bromoethoxy)-4-oxoazetidin-3-yl]carbamate?
The canonical SMILES for benzyl N-[(2R,3S)-2-(2-bromoethoxy)-4-oxoazetidin-3-yl]carbamate is O=C(N[C@@H]1C(=O)N[C@@H]1OCCBr)OCc1ccccc1.
What is the InChIKey of benzyl N-[(2R,3S)-2-(2-bromoethoxy)-4-oxoazetidin-3-yl]carbamate?
The InChIKey is HFWGEXXQVPVKQU-ZYHUDNBSSA-N. The full InChI is InChI=1S/C13H15BrN2O4/c14-6-7-19-12-10(11(17)16-12)15-13(18)20-8-9-4-2-1-3-5-9/h1-5,10,12H,6-8H2,(H,15,18)(H,16,17)/t10-,12-/m1/s1.
What are the key properties of benzyl N-[(2R,3S)-2-(2-bromoethoxy)-4-oxoazetidin-3-yl]carbamate?
benzyl N-[(2R,3S)-2-(2-bromoethoxy)-4-oxoazetidin-3-yl]carbamate has a molecular weight of 343.18 g/mol, XLogP of 1.15, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2R,3S)-2-(2-bromoethoxy)-4-oxoazetidin-3-yl]carbamate is sourced from PubChem (CID 15858810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).