methyl 4-[(1R)-1-(chloroamino)pentyl]benzoate

C13H18ClNO2 — CID 88905789

IUPACmethyl 4-[(1R)-1-(chloroamino)pentyl]benzoate
SMILESCCCC[C@@H](NCl)c1ccc(C(=O)OC)cc1
InChIInChI=1S/C13H18ClNO2/c1-3-4-5-12(15-14)10-6-8-11(9-7-10)13(16)17-2/h6-9,12,15H,3-5H2,1-2H3/t12-/m1/s1
InChIKeyKYDNOWQPVZYQCQ-GFCCVEGCSA-N
MW255.75 g/mol
LogP3.45
Rot. Bonds6

About methyl 4-[(1R)-1-(chloroamino)pentyl]benzoate

methyl 4-[(1R)-1-(chloroamino)pentyl]benzoate (PubChem CID 88905789) has the molecular formula C13H18ClNO2 and a molecular weight of 255.75 g/mol. Its IUPAC name is methyl 4-[(1R)-1-(chloroamino)pentyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(1R)-1-(chloroamino)pentyl]benzoate
PubChem CID88905789
Molecular FormulaC13H18ClNO2
Molecular Weight255.75 g/mol
Exact Mass255.10
IUPAC Namemethyl 4-[(1R)-1-(chloroamino)pentyl]benzoate
SMILESCCCC[C@@H](NCl)c1ccc(C(=O)OC)cc1
InChIInChI=1S/C13H18ClNO2/c1-3-4-5-12(15-14)10-6-8-11(9-7-10)13(16)17-2/h6-9,12,15H,3-5H2,1-2H3/t12-/m1/s1
InChIKeyKYDNOWQPVZYQCQ-GFCCVEGCSA-N
XLogP3.45
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.75
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 4-[(1R)-1-(chloroamino)pentyl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 4-[(1R)-1-(chloroamino)-4,4-dimethylpentyl]benzoate
CID 89368906
methyl 4-[(1S)-1-aminopentyl]benzoate;hydrochloride
CID 171232285
ethyl 4-(1-hydrazinylpentyl)benzoate
CID 58856235
methyl 4-(1-cyanopentyl)benzoate
CID 135008260
hexane;methyl 4-methylbenzoate
CID 143689226
methyl 4-[(1R)-1-aminohexyl]benzoate;methyl 4-[(1R)-1-[[(S)-tert-butylsulfinyl]amino]hexyl]benzoate
CID 159493673
ethyl 4-(1-hydrazinylpentyl)benzoate;2,2,2-trifluoroacetic acid
CID 171932922
methyl 4-[(1R)-1-methylsulfonyloxybutyl]benzoate
CID 86669087
methyl 4-[2-(4-chlorophenyl)-1-hydroxyhexan-3-yl]benzoate
CID 58560980
methyl benzoate;pentane
CID 142510193
methyl 4-(2-propylpentanoyl)benzoate
CID 146011083
methyl 4-(chlorocarbamoyl)benzoate
CID 87175338

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1R)-1-(chloroamino)pentyl]benzoate?
The IUPAC name of methyl 4-[(1R)-1-(chloroamino)pentyl]benzoate (CID 88905789) is methyl 4-[(1R)-1-(chloroamino)pentyl]benzoate.
What is the SMILES notation for methyl 4-[(1R)-1-(chloroamino)pentyl]benzoate?
The canonical SMILES for methyl 4-[(1R)-1-(chloroamino)pentyl]benzoate is CCCC[C@@H](NCl)c1ccc(C(=O)OC)cc1.
What is the InChIKey of methyl 4-[(1R)-1-(chloroamino)pentyl]benzoate?
The InChIKey is KYDNOWQPVZYQCQ-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H18ClNO2/c1-3-4-5-12(15-14)10-6-8-11(9-7-10)13(16)17-2/h6-9,12,15H,3-5H2,1-2H3/t12-/m1/s1.
What are the key properties of methyl 4-[(1R)-1-(chloroamino)pentyl]benzoate?
methyl 4-[(1R)-1-(chloroamino)pentyl]benzoate has a molecular weight of 255.75 g/mol, XLogP of 3.45, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(1R)-1-(chloroamino)pentyl]benzoate is sourced from PubChem (CID 88905789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).