benzyl N-[(2S)-4-bromo-1,1-dicyclopropyl-3-oxobutan-2-yl]carbamate

C18H22BrNO3 — CID 170598932

IUPACbenzyl N-[(2S)-4-bromo-1,1-dicyclopropyl-3-oxobutan-2-yl]carbamate
SMILESO=C(N[C@H](C(=O)CBr)C(C1CC1)C1CC1)OCc1ccccc1
InChIInChI=1S/C18H22BrNO3/c19-10-15(21)17(16(13-6-7-13)14-8-9-14)20-18(22)23-11-12-4-2-1-3-5-12/h1-5,13-14,16-17H,6-11H2,(H,20,22)/t17-/m1/s1
InChIKeyYEBRDVYVCHOPHQ-QGZVFWFLSA-N
MW380.28 g/mol
LogP3.68
Rot. Bonds8

About benzyl N-[(2S)-4-bromo-1,1-dicyclopropyl-3-oxobutan-2-yl]carbamate

benzyl N-[(2S)-4-bromo-1,1-dicyclopropyl-3-oxobutan-2-yl]carbamate (PubChem CID 170598932) has the molecular formula C18H22BrNO3 and a molecular weight of 380.28 g/mol. Its IUPAC name is benzyl N-[(2S)-4-bromo-1,1-dicyclopropyl-3-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-4-bromo-1,1-dicyclopropyl-3-oxobutan-2-yl]carbamate
PubChem CID170598932
Molecular FormulaC18H22BrNO3
Molecular Weight380.28 g/mol
Exact Mass379.08
IUPAC Namebenzyl N-[(2S)-4-bromo-1,1-dicyclopropyl-3-oxobutan-2-yl]carbamate
SMILESO=C(N[C@H](C(=O)CBr)C(C1CC1)C1CC1)OCc1ccccc1
InChIInChI=1S/C18H22BrNO3/c19-10-15(21)17(16(13-6-7-13)14-8-9-14)20-18(22)23-11-12-4-2-1-3-5-12/h1-5,13-14,16-17H,6-11H2,(H,20,22)/t17-/m1/s1
InChIKeyYEBRDVYVCHOPHQ-QGZVFWFLSA-N
XLogP3.68
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.28
LogP ≤ 53.68
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

methyl 3,3-dicyclopropyl-2-(phenylmethoxycarbonylamino)propanoate
CID 168869008
benzyl N-(1,1-dicyclopropylpropan-2-yl)carbamate
CID 169081481
benzyl N-[(2S)-1,1-dicyclopropyl-4-[dimethyl(oxo)-λ6-sulfanylidene]-3-oxobutan-2-yl]carbamate
CID 171775292
benzyl N-[(1S)-3-bromo-2-oxo-1-spiro[2.3]hexan-5-ylpropyl]carbamate
CID 170598554
benzyl (2R)-3-cyclopropyl-2-(phenylmethoxycarbonylamino)propanoate
CID 139650807
(2S)-3-cyclopropyl-2-(phenylmethoxycarbonylamino)propanoic acid
CID 54104350
benzyl N-(3-bromo-2-oxo-1-spiro[3.3]heptan-2-ylpropyl)carbamate
CID 170598826
benzyl N-(1-bromo-2-oxo-5-phenylpentan-3-yl)carbamate
CID 114929893
(2S)-3-cyclobutyl-2-(phenylmethoxycarbonylamino)propanoic acid
CID 129372179
1-cyclopropylethyl (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 130300909
benzyl N-[(1S)-1-cyclopropyl-2-methoxyethyl]carbamate
CID 59178384
4-cyclopropyl-2-hydroxy-3-(phenylmethoxycarbonylamino)butanoic acid
CID 69295761

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-4-bromo-1,1-dicyclopropyl-3-oxobutan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-4-bromo-1,1-dicyclopropyl-3-oxobutan-2-yl]carbamate (CID 170598932) is benzyl N-[(2S)-4-bromo-1,1-dicyclopropyl-3-oxobutan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-4-bromo-1,1-dicyclopropyl-3-oxobutan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-4-bromo-1,1-dicyclopropyl-3-oxobutan-2-yl]carbamate is O=C(N[C@H](C(=O)CBr)C(C1CC1)C1CC1)OCc1ccccc1.
What is the InChIKey of benzyl N-[(2S)-4-bromo-1,1-dicyclopropyl-3-oxobutan-2-yl]carbamate?
The InChIKey is YEBRDVYVCHOPHQ-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H22BrNO3/c19-10-15(21)17(16(13-6-7-13)14-8-9-14)20-18(22)23-11-12-4-2-1-3-5-12/h1-5,13-14,16-17H,6-11H2,(H,20,22)/t17-/m1/s1.
What are the key properties of benzyl N-[(2S)-4-bromo-1,1-dicyclopropyl-3-oxobutan-2-yl]carbamate?
benzyl N-[(2S)-4-bromo-1,1-dicyclopropyl-3-oxobutan-2-yl]carbamate has a molecular weight of 380.28 g/mol, XLogP of 3.68, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-4-bromo-1,1-dicyclopropyl-3-oxobutan-2-yl]carbamate is sourced from PubChem (CID 170598932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).