1-[(3-chlorophenyl)methyl]azocane-2-carboxylic acid

C15H20ClNO2 — CID 114239898

IUPAC1-[(3-chlorophenyl)methyl]azocane-2-carboxylic acid
SMILESO=C(O)C1CCCCCCN1Cc1cccc(Cl)c1
InChIInChI=1S/C15H20ClNO2/c16-13-7-5-6-12(10-13)11-17-9-4-2-1-3-8-14(17)15(18)19/h5-7,10,14H,1-4,8-9,11H2,(H,18,19)
InChIKeyMOPFCROAKFXEBH-UHFFFAOYSA-N
MW281.78 g/mol
LogP3.56
Rot. Bonds3

About 1-[(3-chlorophenyl)methyl]azocane-2-carboxylic acid

1-[(3-chlorophenyl)methyl]azocane-2-carboxylic acid (PubChem CID 114239898) has the molecular formula C15H20ClNO2 and a molecular weight of 281.78 g/mol. Its IUPAC name is 1-[(3-chlorophenyl)methyl]azocane-2-carboxylic acid.

Molecular Properties

Compound Name1-[(3-chlorophenyl)methyl]azocane-2-carboxylic acid
PubChem CID114239898
Molecular FormulaC15H20ClNO2
Molecular Weight281.78 g/mol
Exact Mass281.12
IUPAC Name1-[(3-chlorophenyl)methyl]azocane-2-carboxylic acid
SMILESO=C(O)C1CCCCCCN1Cc1cccc(Cl)c1
InChIInChI=1S/C15H20ClNO2/c16-13-7-5-6-12(10-13)11-17-9-4-2-1-3-8-14(17)15(18)19/h5-7,10,14H,1-4,8-9,11H2,(H,18,19)
InChIKeyMOPFCROAKFXEBH-UHFFFAOYSA-N
XLogP3.56
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.78
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(3-chlorophenyl)methyl]piperidine-2-carboxamide
CID 21105013
1-[(3-hydroxyphenyl)methyl]piperidine-2-carboxylic acid
CID 65054111
1-[(3-chlorophenyl)methyl]-N'-hydroxypiperidine-2-carboximidamide
CID 77041337
(2S)-1-[(3,4-dichlorophenyl)methyl]piperidine-2-carboxylic acid
CID 51441049
1-[(3-cyclopentyloxyphenyl)methyl]piperidine-2-carboxylic acid
CID 122040362
1-[2-[(3-chlorophenyl)methylamino]-2-oxoethyl]piperidine-2-carboxylic acid
CID 86789165
1-[[3-[(2-chlorobenzoyl)amino]phenyl]methyl]piperidine-2-carboxylic acid
CID 122040449
1-(pyridin-4-ylmethyl)azepane-2-carboxylic acid
CID 64562578
1-[(3-chlorophenyl)methyl]piperazine-2-carboxylic acid;hydrochloride
CID 156595749
1-[(3-chlorophenyl)methylsulfonyl]piperidine-2-carboxylic acid
CID 122070195
2-[1-[(3-chlorophenyl)methyl]piperidin-2-yl]acetamide
CID 69347873
1-[(4-bromophenyl)methyl]piperidine-2-carboxylic acid
CID 4021400

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chlorophenyl)methyl]azocane-2-carboxylic acid?
The IUPAC name of 1-[(3-chlorophenyl)methyl]azocane-2-carboxylic acid (CID 114239898) is 1-[(3-chlorophenyl)methyl]azocane-2-carboxylic acid.
What is the SMILES notation for 1-[(3-chlorophenyl)methyl]azocane-2-carboxylic acid?
The canonical SMILES for 1-[(3-chlorophenyl)methyl]azocane-2-carboxylic acid is O=C(O)C1CCCCCCN1Cc1cccc(Cl)c1.
What is the InChIKey of 1-[(3-chlorophenyl)methyl]azocane-2-carboxylic acid?
The InChIKey is MOPFCROAKFXEBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClNO2/c16-13-7-5-6-12(10-13)11-17-9-4-2-1-3-8-14(17)15(18)19/h5-7,10,14H,1-4,8-9,11H2,(H,18,19).
What are the key properties of 1-[(3-chlorophenyl)methyl]azocane-2-carboxylic acid?
1-[(3-chlorophenyl)methyl]azocane-2-carboxylic acid has a molecular weight of 281.78 g/mol, XLogP of 3.56, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chlorophenyl)methyl]azocane-2-carboxylic acid is sourced from PubChem (CID 114239898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).