3-[2-chloro-5-(hydroxymethyl)phenyl]-1,4-oxazepane-4-carboxylic acid

C13H16ClNO4 — CID 146193622

IUPAC3-[2-chloro-5-(hydroxymethyl)phenyl]-1,4-oxazepane-4-carboxylic acid
SMILESO=C(O)N1CCCOCC1c1cc(CO)ccc1Cl
InChIInChI=1S/C13H16ClNO4/c14-11-3-2-9(7-16)6-10(11)12-8-19-5-1-4-15(12)13(17)18/h2-3,6,12,16H,1,4-5,7-8H2,(H,17,18)
InChIKeyGOKYCENVWZXPCZ-UHFFFAOYSA-N
MW285.73 g/mol
LogP2.27
Rot. Bonds2

About 3-[2-chloro-5-(hydroxymethyl)phenyl]-1,4-oxazepane-4-carboxylic acid

3-[2-chloro-5-(hydroxymethyl)phenyl]-1,4-oxazepane-4-carboxylic acid (PubChem CID 146193622) has the molecular formula C13H16ClNO4 and a molecular weight of 285.73 g/mol. Its IUPAC name is 3-[2-chloro-5-(hydroxymethyl)phenyl]-1,4-oxazepane-4-carboxylic acid.

Molecular Properties

Compound Name3-[2-chloro-5-(hydroxymethyl)phenyl]-1,4-oxazepane-4-carboxylic acid
PubChem CID146193622
Molecular FormulaC13H16ClNO4
Molecular Weight285.73 g/mol
Exact Mass285.08
IUPAC Name3-[2-chloro-5-(hydroxymethyl)phenyl]-1,4-oxazepane-4-carboxylic acid
SMILESO=C(O)N1CCCOCC1c1cc(CO)ccc1Cl
InChIInChI=1S/C13H16ClNO4/c14-11-3-2-9(7-16)6-10(11)12-8-19-5-1-4-15(12)13(17)18/h2-3,6,12,16H,1,4-5,7-8H2,(H,17,18)
InChIKeyGOKYCENVWZXPCZ-UHFFFAOYSA-N
XLogP2.27
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.73
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 3-(5-amino-2-chlorophenyl)-1,4-oxazepane-4-carboxylate
CID 146193874
tert-butyl (3R)-3-(5-acetamido-2-chlorophenyl)-1,4-oxazepane-4-carboxylate
CID 175704250
4-[2-chloro-4-(hydroxymethyl)phenyl]piperidine-1-carboxylic acid
CID 130303228
(3R)-3-[4-(nitrosomethyl)phenyl]morpholine-4-carboxylic acid
CID 123840193
tert-butyl 3-(2-chloro-4-dimethylphosphorylphenyl)-1,4-oxazepane-4-carboxylate
CID 146193694
tert-butyl 3-[2-chloro-4-[(2-methyloxetan-3-yl)amino]phenyl]-1,4-oxazepane-4-carboxylate
CID 155776794
acetic acid;(3-chloro-4-methylphenyl)methanol
CID 71397051
(2S)-1-[3-(3,4-dichlorophenyl)propanoyl]pyrrolidine-2-carboxylic acid
CID 119365191
(3S)-3-(2-acetyl-6-chloro-3,4-dihydro-1H-isoquinolin-8-yl)morpholine-4-carboxylic acid
CID 174160465
(3S)-3-(2-chloro-4-methylsulfonylphenyl)-4-(4-methylpenta-1,3-dien-2-yl)-1,4-oxazepane
CID 167006609
2-[3-[(3R)-4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-4-chloroanilino]ethanol
CID 146193623
[3-chloro-4-(2-methyl-1,4-oxazepan-4-yl)phenyl]methanol
CID 81151147

Frequently Asked Questions

What is the IUPAC name of 3-[2-chloro-5-(hydroxymethyl)phenyl]-1,4-oxazepane-4-carboxylic acid?
The IUPAC name of 3-[2-chloro-5-(hydroxymethyl)phenyl]-1,4-oxazepane-4-carboxylic acid (CID 146193622) is 3-[2-chloro-5-(hydroxymethyl)phenyl]-1,4-oxazepane-4-carboxylic acid.
What is the SMILES notation for 3-[2-chloro-5-(hydroxymethyl)phenyl]-1,4-oxazepane-4-carboxylic acid?
The canonical SMILES for 3-[2-chloro-5-(hydroxymethyl)phenyl]-1,4-oxazepane-4-carboxylic acid is O=C(O)N1CCCOCC1c1cc(CO)ccc1Cl.
What is the InChIKey of 3-[2-chloro-5-(hydroxymethyl)phenyl]-1,4-oxazepane-4-carboxylic acid?
The InChIKey is GOKYCENVWZXPCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO4/c14-11-3-2-9(7-16)6-10(11)12-8-19-5-1-4-15(12)13(17)18/h2-3,6,12,16H,1,4-5,7-8H2,(H,17,18).
What are the key properties of 3-[2-chloro-5-(hydroxymethyl)phenyl]-1,4-oxazepane-4-carboxylic acid?
3-[2-chloro-5-(hydroxymethyl)phenyl]-1,4-oxazepane-4-carboxylic acid has a molecular weight of 285.73 g/mol, XLogP of 2.27, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-chloro-5-(hydroxymethyl)phenyl]-1,4-oxazepane-4-carboxylic acid is sourced from PubChem (CID 146193622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).