benzyl N-[(2S,3R)-2-(bromomethyl)oxetan-3-yl]carbamate

C12H14BrNO3 — CID 86730957

IUPACbenzyl N-[(2S,3R)-2-(bromomethyl)oxetan-3-yl]carbamate
SMILESO=C(N[C@@H]1CO[C@@H]1CBr)OCc1ccccc1
InChIInChI=1S/C12H14BrNO3/c13-6-11-10(8-16-11)14-12(15)17-7-9-4-2-1-3-5-9/h1-5,10-11H,6-8H2,(H,14,15)/t10-,11-/m1/s1
InChIKeyUSAJJBDGRQEAMK-GHMZBOCLSA-N
MW300.15 g/mol
LogP2.08
Rot. Bonds4

About benzyl N-[(2S,3R)-2-(bromomethyl)oxetan-3-yl]carbamate

benzyl N-[(2S,3R)-2-(bromomethyl)oxetan-3-yl]carbamate (PubChem CID 86730957) has the molecular formula C12H14BrNO3 and a molecular weight of 300.15 g/mol. Its IUPAC name is benzyl N-[(2S,3R)-2-(bromomethyl)oxetan-3-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S,3R)-2-(bromomethyl)oxetan-3-yl]carbamate
PubChem CID86730957
Molecular FormulaC12H14BrNO3
Molecular Weight300.15 g/mol
Exact Mass299.02
IUPAC Namebenzyl N-[(2S,3R)-2-(bromomethyl)oxetan-3-yl]carbamate
SMILESO=C(N[C@@H]1CO[C@@H]1CBr)OCc1ccccc1
InChIInChI=1S/C12H14BrNO3/c13-6-11-10(8-16-11)14-12(15)17-7-9-4-2-1-3-5-9/h1-5,10-11H,6-8H2,(H,14,15)/t10-,11-/m1/s1
InChIKeyUSAJJBDGRQEAMK-GHMZBOCLSA-N
XLogP2.08
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.15
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 131219269
benzyl N-[3,5-bis(phenylmethoxycarbonylamino)cyclohexyl]carbamate
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benzyl N-[(1R,2R)-2-(phenylmethoxycarbonylamino)cyclopropyl]carbamate
CID 11859602
benzyl N-[(3R,4R)-4-bromooxolan-3-yl]carbamate
CID 140651017
benzyl N-(2-hydroxycyclopropyl)carbamate
CID 69099067
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CID 138958096
benzyl N-(4-hydroxyoxolan-3-yl)carbamate;hydrochloride
CID 133063697
benzyl N-[4-(2-bromoacetyl)oxolan-3-yl]carbamate
CID 104701494
benzyl N-cyclopent-3-en-1-ylcarbamate
CID 10751243
benzyl N-[(1S,2R,4S,5S)-4,5-dihydroxy-2-(phenylmethoxycarbonylamino)cyclohexyl]carbamate
CID 70892702
benzyl N-[(3R,4S)-4-aminooxolan-3-yl]carbamate
CID 121451593
benzyl N-[(3S,4S)-3-methyloxan-4-yl]carbamate
CID 59735018

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S,3R)-2-(bromomethyl)oxetan-3-yl]carbamate?
The IUPAC name of benzyl N-[(2S,3R)-2-(bromomethyl)oxetan-3-yl]carbamate (CID 86730957) is benzyl N-[(2S,3R)-2-(bromomethyl)oxetan-3-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S,3R)-2-(bromomethyl)oxetan-3-yl]carbamate?
The canonical SMILES for benzyl N-[(2S,3R)-2-(bromomethyl)oxetan-3-yl]carbamate is O=C(N[C@@H]1CO[C@@H]1CBr)OCc1ccccc1.
What is the InChIKey of benzyl N-[(2S,3R)-2-(bromomethyl)oxetan-3-yl]carbamate?
The InChIKey is USAJJBDGRQEAMK-GHMZBOCLSA-N. The full InChI is InChI=1S/C12H14BrNO3/c13-6-11-10(8-16-11)14-12(15)17-7-9-4-2-1-3-5-9/h1-5,10-11H,6-8H2,(H,14,15)/t10-,11-/m1/s1.
What are the key properties of benzyl N-[(2S,3R)-2-(bromomethyl)oxetan-3-yl]carbamate?
benzyl N-[(2S,3R)-2-(bromomethyl)oxetan-3-yl]carbamate has a molecular weight of 300.15 g/mol, XLogP of 2.08, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S,3R)-2-(bromomethyl)oxetan-3-yl]carbamate is sourced from PubChem (CID 86730957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).