benzyl N-[(1S)-3-bromo-2-oxo-1-spiro[2.3]hexan-5-ylpropyl]carbamate

C17H20BrNO3 — CID 170598554

IUPACbenzyl N-[(1S)-3-bromo-2-oxo-1-spiro[2.3]hexan-5-ylpropyl]carbamate
SMILESO=C(N[C@H](C(=O)CBr)C1CC2(CC2)C1)OCc1ccccc1
InChIInChI=1S/C17H20BrNO3/c18-10-14(20)15(13-8-17(9-13)6-7-17)19-16(21)22-11-12-4-2-1-3-5-12/h1-5,13,15H,6-11H2,(H,19,21)/t15-/m0/s1
InChIKeyGVUDMEMHJONRAI-HNNXBMFYSA-N
MW366.26 g/mol
LogP3.44
Rot. Bonds6

About benzyl N-[(1S)-3-bromo-2-oxo-1-spiro[2.3]hexan-5-ylpropyl]carbamate

benzyl N-[(1S)-3-bromo-2-oxo-1-spiro[2.3]hexan-5-ylpropyl]carbamate (PubChem CID 170598554) has the molecular formula C17H20BrNO3 and a molecular weight of 366.26 g/mol. Its IUPAC name is benzyl N-[(1S)-3-bromo-2-oxo-1-spiro[2.3]hexan-5-ylpropyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(1S)-3-bromo-2-oxo-1-spiro[2.3]hexan-5-ylpropyl]carbamate
PubChem CID170598554
Molecular FormulaC17H20BrNO3
Molecular Weight366.26 g/mol
Exact Mass365.06
IUPAC Namebenzyl N-[(1S)-3-bromo-2-oxo-1-spiro[2.3]hexan-5-ylpropyl]carbamate
SMILESO=C(N[C@H](C(=O)CBr)C1CC2(CC2)C1)OCc1ccccc1
InChIInChI=1S/C17H20BrNO3/c18-10-14(20)15(13-8-17(9-13)6-7-17)19-16(21)22-11-12-4-2-1-3-5-12/h1-5,13,15H,6-11H2,(H,19,21)/t15-/m0/s1
InChIKeyGVUDMEMHJONRAI-HNNXBMFYSA-N
XLogP3.44
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.26
LogP ≤ 53.44
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-(3-bromo-2-oxo-1-spiro[3.3]heptan-2-ylpropyl)carbamate
CID 170598826
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
benzyl N-(1-bromo-2-oxo-5-phenylpentan-3-yl)carbamate
CID 114929893
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
2-(6-oxaspiro[4.5]decan-9-yl)-2-(phenylmethoxycarbonylamino)acetic acid
CID 103739444
benzyl N-[1-(2,2-dimethylcyclopropyl)ethyl]carbamate
CID 130791608
methyl (2S)-2-(1,4-dioxaspiro[4.5]decan-8-yl)-2-(phenylmethoxycarbonylamino)acetate
CID 58911777

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(1S)-3-bromo-2-oxo-1-spiro[2.3]hexan-5-ylpropyl]carbamate?
The IUPAC name of benzyl N-[(1S)-3-bromo-2-oxo-1-spiro[2.3]hexan-5-ylpropyl]carbamate (CID 170598554) is benzyl N-[(1S)-3-bromo-2-oxo-1-spiro[2.3]hexan-5-ylpropyl]carbamate.
What is the SMILES notation for benzyl N-[(1S)-3-bromo-2-oxo-1-spiro[2.3]hexan-5-ylpropyl]carbamate?
The canonical SMILES for benzyl N-[(1S)-3-bromo-2-oxo-1-spiro[2.3]hexan-5-ylpropyl]carbamate is O=C(N[C@H](C(=O)CBr)C1CC2(CC2)C1)OCc1ccccc1.
What is the InChIKey of benzyl N-[(1S)-3-bromo-2-oxo-1-spiro[2.3]hexan-5-ylpropyl]carbamate?
The InChIKey is GVUDMEMHJONRAI-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H20BrNO3/c18-10-14(20)15(13-8-17(9-13)6-7-17)19-16(21)22-11-12-4-2-1-3-5-12/h1-5,13,15H,6-11H2,(H,19,21)/t15-/m0/s1.
What are the key properties of benzyl N-[(1S)-3-bromo-2-oxo-1-spiro[2.3]hexan-5-ylpropyl]carbamate?
benzyl N-[(1S)-3-bromo-2-oxo-1-spiro[2.3]hexan-5-ylpropyl]carbamate has a molecular weight of 366.26 g/mol, XLogP of 3.44, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(1S)-3-bromo-2-oxo-1-spiro[2.3]hexan-5-ylpropyl]carbamate is sourced from PubChem (CID 170598554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).