1-(3-chloro-2-methylprop-2-enyl)azepane-2-carboxylic acid

C11H18ClNO2 — CID 106439274

IUPAC1-(3-chloro-2-methylprop-2-enyl)azepane-2-carboxylic acid
SMILESCC(=CCl)CN1CCCCCC1C(=O)O
InChIInChI=1S/C11H18ClNO2/c1-9(7-12)8-13-6-4-2-3-5-10(13)11(14)15/h7,10H,2-6,8H2,1H3,(H,14,15)
InChIKeyMNWXKVMUWPCRGO-UHFFFAOYSA-N
MW231.72 g/mol
LogP2.46
Rot. Bonds3

About 1-(3-chloro-2-methylprop-2-enyl)azepane-2-carboxylic acid

1-(3-chloro-2-methylprop-2-enyl)azepane-2-carboxylic acid (PubChem CID 106439274) has the molecular formula C11H18ClNO2 and a molecular weight of 231.72 g/mol. Its IUPAC name is 1-(3-chloro-2-methylprop-2-enyl)azepane-2-carboxylic acid.

Molecular Properties

Compound Name1-(3-chloro-2-methylprop-2-enyl)azepane-2-carboxylic acid
PubChem CID106439274
Molecular FormulaC11H18ClNO2
Molecular Weight231.72 g/mol
Exact Mass231.10
IUPAC Name1-(3-chloro-2-methylprop-2-enyl)azepane-2-carboxylic acid
SMILESCC(=CCl)CN1CCCCCC1C(=O)O
InChIInChI=1S/C11H18ClNO2/c1-9(7-12)8-13-6-4-2-3-5-10(13)11(14)15/h7,10H,2-6,8H2,1H3,(H,14,15)
InChIKeyMNWXKVMUWPCRGO-UHFFFAOYSA-N
XLogP2.46
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.72
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-chloroprop-2-enyl)azepane-2-carboxylic acid
CID 77047205
1-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]azepane-2-carboxylic acid
CID 64564533
1-[2-(azocan-1-yl)-2-oxoethyl]azepane-2-carboxylic acid
CID 64564718
1-(3-methylbut-2-enyl)piperidine-2-carboxylic acid
CID 43441382
1-(2-oxobutyl)pyrrolidine-2-carboxylic acid
CID 82406232
1-[2-(dimethylamino)-2-oxoethyl]piperidine-2-carboxylic acid
CID 43441016
[1-(3-chloro-2-methylprop-2-enyl)pyrrolidin-2-yl]-piperazin-1-ylmethanone
CID 114188867
1-[2-(2-acetamidoethylamino)-2-oxoethyl]azepane-2-carboxylic acid
CID 64564329
2-(chloromethyl)-1-(3-chloro-2-methylprop-2-enyl)piperidine
CID 106439942
1-[2-(diethylamino)-2-oxoethyl]piperidine-2-carboxylic acid
CID 43441021
(2S)-1-[2-(azepan-1-yl)-2-oxoethyl]pyrrolidine-2-carboxylic acid
CID 119910511
1-(3-chloro-2-methylprop-2-enyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 106439330

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-methylprop-2-enyl)azepane-2-carboxylic acid?
The IUPAC name of 1-(3-chloro-2-methylprop-2-enyl)azepane-2-carboxylic acid (CID 106439274) is 1-(3-chloro-2-methylprop-2-enyl)azepane-2-carboxylic acid.
What is the SMILES notation for 1-(3-chloro-2-methylprop-2-enyl)azepane-2-carboxylic acid?
The canonical SMILES for 1-(3-chloro-2-methylprop-2-enyl)azepane-2-carboxylic acid is CC(=CCl)CN1CCCCCC1C(=O)O.
What is the InChIKey of 1-(3-chloro-2-methylprop-2-enyl)azepane-2-carboxylic acid?
The InChIKey is MNWXKVMUWPCRGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18ClNO2/c1-9(7-12)8-13-6-4-2-3-5-10(13)11(14)15/h7,10H,2-6,8H2,1H3,(H,14,15).
What are the key properties of 1-(3-chloro-2-methylprop-2-enyl)azepane-2-carboxylic acid?
1-(3-chloro-2-methylprop-2-enyl)azepane-2-carboxylic acid has a molecular weight of 231.72 g/mol, XLogP of 2.46, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2-methylprop-2-enyl)azepane-2-carboxylic acid is sourced from PubChem (CID 106439274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).