benzyl N-(3-bromo-2-oxo-1-spiro[3.3]heptan-2-ylpropyl)carbamate

C18H22BrNO3 — CID 170598826

IUPACbenzyl N-(3-bromo-2-oxo-1-spiro[3.3]heptan-2-ylpropyl)carbamate
SMILESO=C(NC(C(=O)CBr)C1CC2(CCC2)C1)OCc1ccccc1
InChIInChI=1S/C18H22BrNO3/c19-11-15(21)16(14-9-18(10-14)7-4-8-18)20-17(22)23-12-13-5-2-1-3-6-13/h1-3,5-6,14,16H,4,7-12H2,(H,20,22)
InChIKeyJGQLDESLHFSAJZ-UHFFFAOYSA-N
MW380.28 g/mol
LogP3.83
Rot. Bonds6

About benzyl N-(3-bromo-2-oxo-1-spiro[3.3]heptan-2-ylpropyl)carbamate

benzyl N-(3-bromo-2-oxo-1-spiro[3.3]heptan-2-ylpropyl)carbamate (PubChem CID 170598826) has the molecular formula C18H22BrNO3 and a molecular weight of 380.28 g/mol. Its IUPAC name is benzyl N-(3-bromo-2-oxo-1-spiro[3.3]heptan-2-ylpropyl)carbamate.

Molecular Properties

Compound Namebenzyl N-(3-bromo-2-oxo-1-spiro[3.3]heptan-2-ylpropyl)carbamate
PubChem CID170598826
Molecular FormulaC18H22BrNO3
Molecular Weight380.28 g/mol
Exact Mass379.08
IUPAC Namebenzyl N-(3-bromo-2-oxo-1-spiro[3.3]heptan-2-ylpropyl)carbamate
SMILESO=C(NC(C(=O)CBr)C1CC2(CCC2)C1)OCc1ccccc1
InChIInChI=1S/C18H22BrNO3/c19-11-15(21)16(14-9-18(10-14)7-4-8-18)20-17(22)23-12-13-5-2-1-3-6-13/h1-3,5-6,14,16H,4,7-12H2,(H,20,22)
InChIKeyJGQLDESLHFSAJZ-UHFFFAOYSA-N
XLogP3.83
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.28
LogP ≤ 53.83
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

benzyl N-[(1S)-3-bromo-2-oxo-1-spiro[2.3]hexan-5-ylpropyl]carbamate
CID 170598554
benzyl N-[(2S)-4-bromo-1,1-dicyclopropyl-3-oxobutan-2-yl]carbamate
CID 170598932
methyl (2S)-2-(4,4-difluorocyclohexyl)-2-(phenylmethoxycarbonylamino)acetate
CID 59450007
2-(6-oxaspiro[4.5]decan-9-yl)-2-(phenylmethoxycarbonylamino)acetic acid
CID 103739444
benzyl N-(1-bromo-2-oxo-5-phenylpentan-3-yl)carbamate
CID 114929893
tert-butyl (4S)-4-cycloheptyl-3-oxo-4-(phenylmethoxycarbonylamino)butanoate
CID 170598552
(2S)-3-cyclobutyl-2-(phenylmethoxycarbonylamino)propanoic acid
CID 129372179
2-(3,5-dimethylcyclohexyl)-2-(phenylmethoxycarbonylamino)acetic acid
CID 103686698
(2S)-3-(3,3-difluorocyclobutyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 129353954
methyl (2S)-2-[(7R)-4-oxaspiro[2.5]octan-7-yl]-2-(phenylmethoxycarbonylamino)acetate;methyl (2S)-2-[(7S)-4-oxaspiro[2.5]octan-7-yl]-2-(phenylmethoxycarbonylamino)acetate
CID 162106511
benzyl N-(1,1-dicyclopropylpropan-2-yl)carbamate
CID 169081481
(2S)-3-cyclopropyl-2-(phenylmethoxycarbonylamino)propanoic acid
CID 54104350

Frequently Asked Questions

What is the IUPAC name of benzyl N-(3-bromo-2-oxo-1-spiro[3.3]heptan-2-ylpropyl)carbamate?
The IUPAC name of benzyl N-(3-bromo-2-oxo-1-spiro[3.3]heptan-2-ylpropyl)carbamate (CID 170598826) is benzyl N-(3-bromo-2-oxo-1-spiro[3.3]heptan-2-ylpropyl)carbamate.
What is the SMILES notation for benzyl N-(3-bromo-2-oxo-1-spiro[3.3]heptan-2-ylpropyl)carbamate?
The canonical SMILES for benzyl N-(3-bromo-2-oxo-1-spiro[3.3]heptan-2-ylpropyl)carbamate is O=C(NC(C(=O)CBr)C1CC2(CCC2)C1)OCc1ccccc1.
What is the InChIKey of benzyl N-(3-bromo-2-oxo-1-spiro[3.3]heptan-2-ylpropyl)carbamate?
The InChIKey is JGQLDESLHFSAJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrNO3/c19-11-15(21)16(14-9-18(10-14)7-4-8-18)20-17(22)23-12-13-5-2-1-3-6-13/h1-3,5-6,14,16H,4,7-12H2,(H,20,22).
What are the key properties of benzyl N-(3-bromo-2-oxo-1-spiro[3.3]heptan-2-ylpropyl)carbamate?
benzyl N-(3-bromo-2-oxo-1-spiro[3.3]heptan-2-ylpropyl)carbamate has a molecular weight of 380.28 g/mol, XLogP of 3.83, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-(3-bromo-2-oxo-1-spiro[3.3]heptan-2-ylpropyl)carbamate is sourced from PubChem (CID 170598826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).