benzyl N-[4-(2-bromoacetyl)oxolan-3-yl]carbamate

C14H16BrNO4 — CID 104701494

IUPACbenzyl N-[4-(2-bromoacetyl)oxolan-3-yl]carbamate
SMILESO=C(NC1COCC1C(=O)CBr)OCc1ccccc1
InChIInChI=1S/C14H16BrNO4/c15-6-13(17)11-8-19-9-12(11)16-14(18)20-7-10-4-2-1-3-5-10/h1-5,11-12H,6-9H2,(H,16,18)
InChIKeyYYVZVUPOQHWYJB-UHFFFAOYSA-N
MW342.19 g/mol
LogP1.89
Rot. Bonds5

About benzyl N-[4-(2-bromoacetyl)oxolan-3-yl]carbamate

benzyl N-[4-(2-bromoacetyl)oxolan-3-yl]carbamate (PubChem CID 104701494) has the molecular formula C14H16BrNO4 and a molecular weight of 342.19 g/mol. Its IUPAC name is benzyl N-[4-(2-bromoacetyl)oxolan-3-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-(2-bromoacetyl)oxolan-3-yl]carbamate
PubChem CID104701494
Molecular FormulaC14H16BrNO4
Molecular Weight342.19 g/mol
Exact Mass341.03
IUPAC Namebenzyl N-[4-(2-bromoacetyl)oxolan-3-yl]carbamate
SMILESO=C(NC1COCC1C(=O)CBr)OCc1ccccc1
InChIInChI=1S/C14H16BrNO4/c15-6-13(17)11-8-19-9-12(11)16-14(18)20-7-10-4-2-1-3-5-10/h1-5,11-12H,6-9H2,(H,16,18)
InChIKeyYYVZVUPOQHWYJB-UHFFFAOYSA-N
XLogP1.89
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.19
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3R,4R)-4-(phenylmethoxycarbonylamino)oxolane-3-carboxylic acid
CID 175653873
benzyl N-[2-(2-bromoacetyl)cyclohexyl]carbamate
CID 104701403
benzyl N-[(3R,4R)-4-bromooxolan-3-yl]carbamate
CID 140651017
benzyl N-(4-hydroxyoxolan-3-yl)carbamate;hydrochloride
CID 133063697
benzyl N-[(3R,4S)-4-aminooxolan-3-yl]carbamate
CID 121451593
benzyl N-(2-hydroxycyclopropyl)carbamate
CID 69099067
benzyl N-(1,4-dioxepan-6-yl)carbamate
CID 131219269
benzyl N-[(2S,3R)-2-(bromomethyl)oxetan-3-yl]carbamate
CID 86730957
benzyl N-[(1S,2R,4S,5S)-4,5-dihydroxy-2-(phenylmethoxycarbonylamino)cyclohexyl]carbamate
CID 70892702
benzyl N-[(1R,2R)-2-(phenylmethoxycarbonylamino)cyclopropyl]carbamate
CID 11859602
benzyl N-[(3S,4S)-3-methyloxan-4-yl]carbamate
CID 59735018
methyl (1R,2R,4S,5S)-4,5-dihydroxy-2-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylate
CID 102370724

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-(2-bromoacetyl)oxolan-3-yl]carbamate?
The IUPAC name of benzyl N-[4-(2-bromoacetyl)oxolan-3-yl]carbamate (CID 104701494) is benzyl N-[4-(2-bromoacetyl)oxolan-3-yl]carbamate.
What is the SMILES notation for benzyl N-[4-(2-bromoacetyl)oxolan-3-yl]carbamate?
The canonical SMILES for benzyl N-[4-(2-bromoacetyl)oxolan-3-yl]carbamate is O=C(NC1COCC1C(=O)CBr)OCc1ccccc1.
What is the InChIKey of benzyl N-[4-(2-bromoacetyl)oxolan-3-yl]carbamate?
The InChIKey is YYVZVUPOQHWYJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrNO4/c15-6-13(17)11-8-19-9-12(11)16-14(18)20-7-10-4-2-1-3-5-10/h1-5,11-12H,6-9H2,(H,16,18).
What are the key properties of benzyl N-[4-(2-bromoacetyl)oxolan-3-yl]carbamate?
benzyl N-[4-(2-bromoacetyl)oxolan-3-yl]carbamate has a molecular weight of 342.19 g/mol, XLogP of 1.89, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-(2-bromoacetyl)oxolan-3-yl]carbamate is sourced from PubChem (CID 104701494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).