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

C10H11NO3 — CID 118959221

IUPAC[(1S)-1-(4-formylphenyl)ethyl]carbamic acid
SMILESC[C@H](NC(=O)O)c1ccc(C=O)cc1
InChIInChI=1S/C10H11NO3/c1-7(11-10(13)14)9-4-2-8(6-12)3-5-9/h2-7,11H,1H3,(H,13,14)/t7-/m0/s1
InChIKeyLRMLCEDIHNJOFA-ZETCQYMHSA-N
MW193.20 g/mol
LogP1.83
Rot. Bonds3

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

[(1S)-1-(4-formylphenyl)ethyl]carbamic acid (PubChem CID 118959221) has the molecular formula C10H11NO3 and a molecular weight of 193.20 g/mol. Its IUPAC name is [(1S)-1-(4-formylphenyl)ethyl]carbamic acid.

Molecular Properties

Compound Name[(1S)-1-(4-formylphenyl)ethyl]carbamic acid
PubChem CID118959221
Molecular FormulaC10H11NO3
Molecular Weight193.20 g/mol
Exact Mass193.07
IUPAC Name[(1S)-1-(4-formylphenyl)ethyl]carbamic acid
SMILESC[C@H](NC(=O)O)c1ccc(C=O)cc1
InChIInChI=1S/C10H11NO3/c1-7(11-10(13)14)9-4-2-8(6-12)3-5-9/h2-7,11H,1H3,(H,13,14)/t7-/m0/s1
InChIKeyLRMLCEDIHNJOFA-ZETCQYMHSA-N
XLogP1.83
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.20
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(1R)-1-(4-hydroxyphenyl)ethyl]carbamic acid
CID 69395015
[(1S)-1-(4-hydroxyphenyl)ethyl]carbamic acid
CID 69394441
[(1S)-1-(4-chlorophenyl)ethyl]carbamic acid
CID 155021809
4-[(1S)-1-hydrazinylethyl]benzaldehyde
CID 87419135
4-[(1R)-1-hydrazinylethyl]benzaldehyde
CID 89028166
4-propan-2-ylbenzaldehyde
CID 326
N-[(1R)-1-(4-formylphenyl)ethyl]methanesulfonamide
CID 86691231
2-(4-formylphenoxy)-N-[1-(4-propan-2-yloxyphenyl)ethyl]acetamide
CID 78867601
4-(4-formylphenyl)pentanoic acid
CID 23962618
4-[(1R)-1-fluoroethyl]benzaldehyde
CID 124547500
[(1S)-1-(6-bromo-3-pyridinyl)ethyl]carbamic acid
CID 139530984
[2-[[(1R)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 4-formylbenzoate
CID 7670116

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(4-formylphenyl)ethyl]carbamic acid?
The IUPAC name of [(1S)-1-(4-formylphenyl)ethyl]carbamic acid (CID 118959221) is [(1S)-1-(4-formylphenyl)ethyl]carbamic acid.
What is the SMILES notation for [(1S)-1-(4-formylphenyl)ethyl]carbamic acid?
The canonical SMILES for [(1S)-1-(4-formylphenyl)ethyl]carbamic acid is C[C@H](NC(=O)O)c1ccc(C=O)cc1.
What is the InChIKey of [(1S)-1-(4-formylphenyl)ethyl]carbamic acid?
The InChIKey is LRMLCEDIHNJOFA-ZETCQYMHSA-N. The full InChI is InChI=1S/C10H11NO3/c1-7(11-10(13)14)9-4-2-8(6-12)3-5-9/h2-7,11H,1H3,(H,13,14)/t7-/m0/s1.
What are the key properties of [(1S)-1-(4-formylphenyl)ethyl]carbamic acid?
[(1S)-1-(4-formylphenyl)ethyl]carbamic acid has a molecular weight of 193.20 g/mol, XLogP of 1.83, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(4-formylphenyl)ethyl]carbamic acid is sourced from PubChem (CID 118959221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).