[1-(2-chlorophenyl)-2-methoxybutyl]carbamic acid

C12H16ClNO3 — CID 175407275

IUPAC[1-(2-chlorophenyl)-2-methoxybutyl]carbamic acid
SMILESCCC(OC)C(NC(=O)O)c1ccccc1Cl
InChIInChI=1S/C12H16ClNO3/c1-3-10(17-2)11(14-12(15)16)8-6-4-5-7-9(8)13/h4-7,10-11,14H,3H2,1-2H3,(H,15,16)
InChIKeyKLORZQPVUDCOKC-UHFFFAOYSA-N
MW257.72 g/mol
LogP3.07
Rot. Bonds5

About [1-(2-chlorophenyl)-2-methoxybutyl]carbamic acid

[1-(2-chlorophenyl)-2-methoxybutyl]carbamic acid (PubChem CID 175407275) has the molecular formula C12H16ClNO3 and a molecular weight of 257.72 g/mol. Its IUPAC name is [1-(2-chlorophenyl)-2-methoxybutyl]carbamic acid.

Molecular Properties

Compound Name[1-(2-chlorophenyl)-2-methoxybutyl]carbamic acid
PubChem CID175407275
Molecular FormulaC12H16ClNO3
Molecular Weight257.72 g/mol
Exact Mass257.08
IUPAC Name[1-(2-chlorophenyl)-2-methoxybutyl]carbamic acid
SMILESCCC(OC)C(NC(=O)O)c1ccccc1Cl
InChIInChI=1S/C12H16ClNO3/c1-3-10(17-2)11(14-12(15)16)8-6-4-5-7-9(8)13/h4-7,10-11,14H,3H2,1-2H3,(H,15,16)
InChIKeyKLORZQPVUDCOKC-UHFFFAOYSA-N
XLogP3.07
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.72
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

[2-carbamoyloxy-1-(2-chlorophenyl)propyl]carbamic acid
CID 175407136
[1-(2-fluorophenyl)-2-(methoxymethoxy)butyl]carbamic acid
CID 174774363
[1-(2,3-dichlorophenyl)-2-methoxybutyl]hydrazine
CID 105270727
N-[2-(2-chlorophenyl)-2-methoxyethyl]propanamide
CID 90623661
(2R)-2-(2-chlorophenyl)-2-methoxyacetic acid
CID 91331586
1-(2-chlorophenyl)-1-methoxybutan-2-one
CID 83226542
[(1R)-1-(2-chlorophenyl)-1-methoxypropan-2-yl] N-propan-2-ylcarbamate
CID 144705888
diethyl 2-[(R)-(2-chlorophenyl)-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]propanedioate
CID 134849780
dimethyl 2-(2-chlorophenyl)propanedioate
CID 18710443
(2R,3S)-3-acetamido-3-(2-chlorophenyl)-2-hydroxypropanoic acid
CID 68917619
3-(2-chlorophenyl)butanoic acid
CID 54775987
2-(2-chlorophenyl)butanoate
CID 22456439

Frequently Asked Questions

What is the IUPAC name of [1-(2-chlorophenyl)-2-methoxybutyl]carbamic acid?
The IUPAC name of [1-(2-chlorophenyl)-2-methoxybutyl]carbamic acid (CID 175407275) is [1-(2-chlorophenyl)-2-methoxybutyl]carbamic acid.
What is the SMILES notation for [1-(2-chlorophenyl)-2-methoxybutyl]carbamic acid?
The canonical SMILES for [1-(2-chlorophenyl)-2-methoxybutyl]carbamic acid is CCC(OC)C(NC(=O)O)c1ccccc1Cl.
What is the InChIKey of [1-(2-chlorophenyl)-2-methoxybutyl]carbamic acid?
The InChIKey is KLORZQPVUDCOKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO3/c1-3-10(17-2)11(14-12(15)16)8-6-4-5-7-9(8)13/h4-7,10-11,14H,3H2,1-2H3,(H,15,16).
What are the key properties of [1-(2-chlorophenyl)-2-methoxybutyl]carbamic acid?
[1-(2-chlorophenyl)-2-methoxybutyl]carbamic acid has a molecular weight of 257.72 g/mol, XLogP of 3.07, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-chlorophenyl)-2-methoxybutyl]carbamic acid is sourced from PubChem (CID 175407275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).