chloromethyl 4-(azepan-1-yl)-4-oxobutanoate

C11H18ClNO3 — CID 54136178

IUPACchloromethyl 4-(azepan-1-yl)-4-oxobutanoate
SMILESO=C(CCC(=O)N1CCCCCC1)OCCl
InChIInChI=1S/C11H18ClNO3/c12-9-16-11(15)6-5-10(14)13-7-3-1-2-4-8-13/h1-9H2
InChIKeyNXVOPBRKSOMSPF-UHFFFAOYSA-N
MW247.72 g/mol
LogP1.91
Rot. Bonds4

About chloromethyl 4-(azepan-1-yl)-4-oxobutanoate

chloromethyl 4-(azepan-1-yl)-4-oxobutanoate (PubChem CID 54136178) has the molecular formula C11H18ClNO3 and a molecular weight of 247.72 g/mol. Its IUPAC name is chloromethyl 4-(azepan-1-yl)-4-oxobutanoate.

Molecular Properties

Compound Namechloromethyl 4-(azepan-1-yl)-4-oxobutanoate
PubChem CID54136178
Molecular FormulaC11H18ClNO3
Molecular Weight247.72 g/mol
Exact Mass247.10
IUPAC Namechloromethyl 4-(azepan-1-yl)-4-oxobutanoate
SMILESO=C(CCC(=O)N1CCCCCC1)OCCl
InChIInChI=1S/C11H18ClNO3/c12-9-16-11(15)6-5-10(14)13-7-3-1-2-4-8-13/h1-9H2
InChIKeyNXVOPBRKSOMSPF-UHFFFAOYSA-N
XLogP1.91
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.72
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,4-bis(azepan-1-yl)butane-1,4-dione
CID 5206430
ethyl 4-oxo-4-[(3-oxo-3-piperidin-1-ylpropyl)amino]butanoate
CID 115583830
[3-(azocan-1-yl)-3-oxopropyl] carbamate
CID 69258184
1-(azepan-1-yl)-3-hydroxypropan-1-one
CID 82111325
1,12-bis(azonan-1-yl)dodecane-1,12-dione
CID 20752244
1-(4-ethoxy-4-oxobutanoyl)piperidine-3-carboxylic acid
CID 43355863
ethyl 4-oxo-4-[4-(4-oxopentanoyl)piperazin-1-yl]butanoate
CID 108570118
4-oxo-4-pyrrolidin-1-ylbutanoate
CID 6950884
3-methoxy-1-piperidin-1-ylpropan-1-one
CID 15751929
8-(azonan-1-yl)-8-oxooctanamide
CID 54569305
1,3-bis(azepan-1-yl)propan-1-one
CID 109033498
1,3-bis(azepan-1-yl)propane-1,3-dione
CID 108952660

Frequently Asked Questions

What is the IUPAC name of chloromethyl 4-(azepan-1-yl)-4-oxobutanoate?
The IUPAC name of chloromethyl 4-(azepan-1-yl)-4-oxobutanoate (CID 54136178) is chloromethyl 4-(azepan-1-yl)-4-oxobutanoate.
What is the SMILES notation for chloromethyl 4-(azepan-1-yl)-4-oxobutanoate?
The canonical SMILES for chloromethyl 4-(azepan-1-yl)-4-oxobutanoate is O=C(CCC(=O)N1CCCCCC1)OCCl.
What is the InChIKey of chloromethyl 4-(azepan-1-yl)-4-oxobutanoate?
The InChIKey is NXVOPBRKSOMSPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18ClNO3/c12-9-16-11(15)6-5-10(14)13-7-3-1-2-4-8-13/h1-9H2.
What are the key properties of chloromethyl 4-(azepan-1-yl)-4-oxobutanoate?
chloromethyl 4-(azepan-1-yl)-4-oxobutanoate has a molecular weight of 247.72 g/mol, XLogP of 1.91, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for chloromethyl 4-(azepan-1-yl)-4-oxobutanoate is sourced from PubChem (CID 54136178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).