benzyl N-[(1R)-4-bromo-7-oxocyclohept-3-en-1-yl]carbamate

C15H16BrNO3 — CID 59587818

IUPACbenzyl N-[(1R)-4-bromo-7-oxocyclohept-3-en-1-yl]carbamate
SMILESO=C(N[C@@H]1CC=C(Br)CCC1=O)OCc1ccccc1
InChIInChI=1S/C15H16BrNO3/c16-12-6-8-13(14(18)9-7-12)17-15(19)20-10-11-4-2-1-3-5-11/h1-6,13H,7-10H2,(H,17,19)/t13-/m1/s1
InChIKeyBEWJONGNKQIVJI-CYBMUJFWSA-N
MW338.20 g/mol
LogP3.31
Rot. Bonds3

About benzyl N-[(1R)-4-bromo-7-oxocyclohept-3-en-1-yl]carbamate

benzyl N-[(1R)-4-bromo-7-oxocyclohept-3-en-1-yl]carbamate (PubChem CID 59587818) has the molecular formula C15H16BrNO3 and a molecular weight of 338.20 g/mol. Its IUPAC name is benzyl N-[(1R)-4-bromo-7-oxocyclohept-3-en-1-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(1R)-4-bromo-7-oxocyclohept-3-en-1-yl]carbamate
PubChem CID59587818
Molecular FormulaC15H16BrNO3
Molecular Weight338.20 g/mol
Exact Mass337.03
IUPAC Namebenzyl N-[(1R)-4-bromo-7-oxocyclohept-3-en-1-yl]carbamate
SMILESO=C(N[C@@H]1CC=C(Br)CCC1=O)OCc1ccccc1
InChIInChI=1S/C15H16BrNO3/c16-12-6-8-13(14(18)9-7-12)17-15(19)20-10-11-4-2-1-3-5-11/h1-6,13H,7-10H2,(H,17,19)/t13-/m1/s1
InChIKeyBEWJONGNKQIVJI-CYBMUJFWSA-N
XLogP3.31
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.20
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(1R)-4-bromo-7-oxocyclohept-3-en-1-yl]carbamate?
The IUPAC name of benzyl N-[(1R)-4-bromo-7-oxocyclohept-3-en-1-yl]carbamate (CID 59587818) is benzyl N-[(1R)-4-bromo-7-oxocyclohept-3-en-1-yl]carbamate.
What is the SMILES notation for benzyl N-[(1R)-4-bromo-7-oxocyclohept-3-en-1-yl]carbamate?
The canonical SMILES for benzyl N-[(1R)-4-bromo-7-oxocyclohept-3-en-1-yl]carbamate is O=C(N[C@@H]1CC=C(Br)CCC1=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[(1R)-4-bromo-7-oxocyclohept-3-en-1-yl]carbamate?
The InChIKey is BEWJONGNKQIVJI-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H16BrNO3/c16-12-6-8-13(14(18)9-7-12)17-15(19)20-10-11-4-2-1-3-5-11/h1-6,13H,7-10H2,(H,17,19)/t13-/m1/s1.
What are the key properties of benzyl N-[(1R)-4-bromo-7-oxocyclohept-3-en-1-yl]carbamate?
benzyl N-[(1R)-4-bromo-7-oxocyclohept-3-en-1-yl]carbamate has a molecular weight of 338.20 g/mol, XLogP of 3.31, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(1R)-4-bromo-7-oxocyclohept-3-en-1-yl]carbamate is sourced from PubChem (CID 59587818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).