[(1S)-1-(4-chlorophenyl)ethyl]carbamic acid

C9H10ClNO2 — CID 155021809

IUPAC[(1S)-1-(4-chlorophenyl)ethyl]carbamic acid
SMILESC[C@H](NC(=O)O)c1ccc(Cl)cc1
InChIInChI=1S/C9H10ClNO2/c1-6(11-9(12)13)7-2-4-8(10)5-3-7/h2-6,11H,1H3,(H,12,13)/t6-/m0/s1
InChIKeyBGEDVPQWJNWXKR-LURJTMIESA-N
MW199.64 g/mol
LogP2.67
Rot. Bonds2

About [(1S)-1-(4-chlorophenyl)ethyl]carbamic acid

[(1S)-1-(4-chlorophenyl)ethyl]carbamic acid (PubChem CID 155021809) has the molecular formula C9H10ClNO2 and a molecular weight of 199.64 g/mol. Its IUPAC name is [(1S)-1-(4-chlorophenyl)ethyl]carbamic acid.

Molecular Properties

Compound Name[(1S)-1-(4-chlorophenyl)ethyl]carbamic acid
PubChem CID155021809
Molecular FormulaC9H10ClNO2
Molecular Weight199.64 g/mol
Exact Mass199.04
IUPAC Name[(1S)-1-(4-chlorophenyl)ethyl]carbamic acid
SMILESC[C@H](NC(=O)O)c1ccc(Cl)cc1
InChIInChI=1S/C9H10ClNO2/c1-6(11-9(12)13)7-2-4-8(10)5-3-7/h2-6,11H,1H3,(H,12,13)/t6-/m0/s1
InChIKeyBGEDVPQWJNWXKR-LURJTMIESA-N
XLogP2.67
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.64
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

[(1R)-1-(4-hydroxyphenyl)ethyl]carbamic acid
CID 69395015
[(1S)-1-(4-hydroxyphenyl)ethyl]carbamic acid
CID 69394441
(2S)-2-[1-(4-chlorophenyl)ethylcarbamoylamino]propanoic acid
CID 54964203
4-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-2,3-dimethyl-4-oxobutanoic acid
CID 103498873
N-[1-(4-chlorophenyl)ethyl]-2,2,2-trideuterioacetamide
CID 10750570
N-[1-(4-chlorophenyl)ethyl]-3-oxobutanamide
CID 18072303
2-(4-chlorophenyl)-N-[(1R)-1-(4-chlorophenyl)ethyl]acetamide
CID 8751569
2-chloro-N-[(1R)-1-(4-chlorophenyl)ethyl]-2-phenylacetamide
CID 81352338
2-[1-(4-chlorophenyl)ethylcarbamoyl]benzoic acid
CID 43399735
[(1S)-1-(4-formylphenyl)ethyl]carbamic acid
CID 118959221
2-chloro-N-[(1S)-1-(4-chlorophenyl)ethyl]benzamide
CID 8751519
1-[(1R)-1-(4-chlorophenyl)ethyl]-3-ethylurea
CID 94700038

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(4-chlorophenyl)ethyl]carbamic acid?
The IUPAC name of [(1S)-1-(4-chlorophenyl)ethyl]carbamic acid (CID 155021809) is [(1S)-1-(4-chlorophenyl)ethyl]carbamic acid.
What is the SMILES notation for [(1S)-1-(4-chlorophenyl)ethyl]carbamic acid?
The canonical SMILES for [(1S)-1-(4-chlorophenyl)ethyl]carbamic acid is C[C@H](NC(=O)O)c1ccc(Cl)cc1.
What is the InChIKey of [(1S)-1-(4-chlorophenyl)ethyl]carbamic acid?
The InChIKey is BGEDVPQWJNWXKR-LURJTMIESA-N. The full InChI is InChI=1S/C9H10ClNO2/c1-6(11-9(12)13)7-2-4-8(10)5-3-7/h2-6,11H,1H3,(H,12,13)/t6-/m0/s1.
What are the key properties of [(1S)-1-(4-chlorophenyl)ethyl]carbamic acid?
[(1S)-1-(4-chlorophenyl)ethyl]carbamic acid has a molecular weight of 199.64 g/mol, XLogP of 2.67, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(4-chlorophenyl)ethyl]carbamic acid is sourced from PubChem (CID 155021809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).