benzyl 1-carbonochloridoyl-2-methyl-7-azabicyclo[2.2.1]heptane-7-carboxylate

C16H18ClNO3 — CID 87084643

IUPACbenzyl 1-carbonochloridoyl-2-methyl-7-azabicyclo[2.2.1]heptane-7-carboxylate
SMILESCC1CC2CCC1(C(=O)Cl)N2C(=O)OCc1ccccc1
InChIInChI=1S/C16H18ClNO3/c1-11-9-13-7-8-16(11,14(17)19)18(13)15(20)21-10-12-5-3-2-4-6-12/h2-6,11,13H,7-10H2,1H3
InChIKeyAKFDNYOFFHUUJT-UHFFFAOYSA-N
MW307.78 g/mol
LogP3.33
Rot. Bonds3

About benzyl 1-carbonochloridoyl-2-methyl-7-azabicyclo[2.2.1]heptane-7-carboxylate

benzyl 1-carbonochloridoyl-2-methyl-7-azabicyclo[2.2.1]heptane-7-carboxylate (PubChem CID 87084643) has the molecular formula C16H18ClNO3 and a molecular weight of 307.78 g/mol. Its IUPAC name is benzyl 1-carbonochloridoyl-2-methyl-7-azabicyclo[2.2.1]heptane-7-carboxylate.

Molecular Properties

Compound Namebenzyl 1-carbonochloridoyl-2-methyl-7-azabicyclo[2.2.1]heptane-7-carboxylate
PubChem CID87084643
Molecular FormulaC16H18ClNO3
Molecular Weight307.78 g/mol
Exact Mass307.10
IUPAC Namebenzyl 1-carbonochloridoyl-2-methyl-7-azabicyclo[2.2.1]heptane-7-carboxylate
SMILESCC1CC2CCC1(C(=O)Cl)N2C(=O)OCc1ccccc1
InChIInChI=1S/C16H18ClNO3/c1-11-9-13-7-8-16(11,14(17)19)18(13)15(20)21-10-12-5-3-2-4-6-12/h2-6,11,13H,7-10H2,1H3
InChIKeyAKFDNYOFFHUUJT-UHFFFAOYSA-N
XLogP3.33
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.78
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

benzyl 1-cyano-7-azabicyclo[2.2.1]heptane-7-carboxylate
CID 21112384
benzyl 6-methyl-3-oxo-2,5-diazaspiro[3.4]octane-5-carboxylate
CID 90319910
benzyl (3S,4S)-3-hydroxy-3,4-dimethylpyrrolidine-1-carboxylate
CID 101067345
benzyl (5R)-5-(2-hydroxyethyl)-2,2-dimethylpyrrolidine-1-carboxylate
CID 131865074
benzyl 2,6-dimethylpiperidine-1-carboxylate
CID 69041433
benzyl (2S,3S,5R)-3-hydroxy-2,5-dimethylpyrrolidine-1-carboxylate
CID 59273085
benzyl (4R)-4-formyl-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 11414364
benzyl 2-[(4-methoxyphenyl)methyl]-6-methyl-3-oxo-2,5-diazaspiro[3.4]octane-5-carboxylate
CID 90320075
benzyl 3-methylpyrrolidine-1-carboxylate;ethane
CID 164877739
benzyl (1S,2S,4R)-2-hydroxy-7-azabicyclo[2.2.1]heptane-7-carboxylate
CID 10610494
(2S,5S)-2-tert-butyl-5-(fluoromethyl)-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 67058398
ethyl 2-(7-benzyl-7-azabicyclo[2.2.1]heptan-1-yl)acetate
CID 10707427

Frequently Asked Questions

What is the IUPAC name of benzyl 1-carbonochloridoyl-2-methyl-7-azabicyclo[2.2.1]heptane-7-carboxylate?
The IUPAC name of benzyl 1-carbonochloridoyl-2-methyl-7-azabicyclo[2.2.1]heptane-7-carboxylate (CID 87084643) is benzyl 1-carbonochloridoyl-2-methyl-7-azabicyclo[2.2.1]heptane-7-carboxylate.
What is the SMILES notation for benzyl 1-carbonochloridoyl-2-methyl-7-azabicyclo[2.2.1]heptane-7-carboxylate?
The canonical SMILES for benzyl 1-carbonochloridoyl-2-methyl-7-azabicyclo[2.2.1]heptane-7-carboxylate is CC1CC2CCC1(C(=O)Cl)N2C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 1-carbonochloridoyl-2-methyl-7-azabicyclo[2.2.1]heptane-7-carboxylate?
The InChIKey is AKFDNYOFFHUUJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClNO3/c1-11-9-13-7-8-16(11,14(17)19)18(13)15(20)21-10-12-5-3-2-4-6-12/h2-6,11,13H,7-10H2,1H3.
What are the key properties of benzyl 1-carbonochloridoyl-2-methyl-7-azabicyclo[2.2.1]heptane-7-carboxylate?
benzyl 1-carbonochloridoyl-2-methyl-7-azabicyclo[2.2.1]heptane-7-carboxylate has a molecular weight of 307.78 g/mol, XLogP of 3.33, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 1-carbonochloridoyl-2-methyl-7-azabicyclo[2.2.1]heptane-7-carboxylate is sourced from PubChem (CID 87084643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).