(3R)-3-amino-4-(4-isocyanophenyl)butan-2-one

C11H12N2O — CID 59654119

IUPAC(3R)-3-amino-4-(4-isocyanophenyl)butan-2-one
SMILES[C-]#[N+]c1ccc(C[C@@H](N)C(C)=O)cc1
InChIInChI=1S/C11H12N2O/c1-8(14)11(12)7-9-3-5-10(13-2)6-4-9/h3-6,11H,7,12H2,1H3/t11-/m1/s1
InChIKeyFDQPCPHJIMFCIQ-LLVKDONJSA-N
MW188.23 g/mol
LogP1.70
Rot. Bonds3

About (3R)-3-amino-4-(4-isocyanophenyl)butan-2-one

(3R)-3-amino-4-(4-isocyanophenyl)butan-2-one (PubChem CID 59654119) has the molecular formula C11H12N2O and a molecular weight of 188.23 g/mol. Its IUPAC name is (3R)-3-amino-4-(4-isocyanophenyl)butan-2-one.

Molecular Properties

Compound Name(3R)-3-amino-4-(4-isocyanophenyl)butan-2-one
PubChem CID59654119
Molecular FormulaC11H12N2O
Molecular Weight188.23 g/mol
Exact Mass188.09
IUPAC Name(3R)-3-amino-4-(4-isocyanophenyl)butan-2-one
SMILES[C-]#[N+]c1ccc(C[C@@H](N)C(C)=O)cc1
InChIInChI=1S/C11H12N2O/c1-8(14)11(12)7-9-3-5-10(13-2)6-4-9/h3-6,11H,7,12H2,1H3/t11-/m1/s1
InChIKeyFDQPCPHJIMFCIQ-LLVKDONJSA-N
XLogP1.70
TPSA47.45 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.23
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3R)-3-amino-4-(4-isocyanophenyl)butan-2-one 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 (2S)-2-amino-3-(4-isocyanophenyl)propanoate
CID 123478698
3-amino-4-(4-hydroxysulfanylphenyl)butan-2-one
CID 177242205
(3R)-3-amino-4-(4-tert-butylphenyl)butan-2-one;ethane
CID 143606958
(3R)-3-amino-4-(4-phenylphenyl)butan-2-one
CID 159098025
(3R)-3-amino-4-(4-methoxyphenyl)butan-2-one;ethane
CID 143607280
(3S)-3-amino-4-[4-(1,1-difluoroethyl)phenyl]butan-2-one
CID 163727286
3-amino-4-(4-phenylphenyl)butan-2-one;ethane
CID 176709550
(3R)-3-amino-4-[4-(4-phenoxyphenoxy)phenyl]butan-2-one
CID 59660716
[4-[(2S)-2-amino-3-oxobutyl]phenyl]carbamic acid;uranium
CID 157140877
(2S)-2-amino-3-(4-ethylphenyl)propanoic acid
CID 13406785
2-amino-3-[4-(2-methylpropyl)phenyl]propanoic acid
CID 13406788
(3R)-3-amino-4-[4-(4-phenoxyphenoxy)phenyl]butan-2-one;hydrochloride
CID 159787435

Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-4-(4-isocyanophenyl)butan-2-one?
The IUPAC name of (3R)-3-amino-4-(4-isocyanophenyl)butan-2-one (CID 59654119) is (3R)-3-amino-4-(4-isocyanophenyl)butan-2-one.
What is the SMILES notation for (3R)-3-amino-4-(4-isocyanophenyl)butan-2-one?
The canonical SMILES for (3R)-3-amino-4-(4-isocyanophenyl)butan-2-one is [C-]#[N+]c1ccc(C[C@@H](N)C(C)=O)cc1.
What is the InChIKey of (3R)-3-amino-4-(4-isocyanophenyl)butan-2-one?
The InChIKey is FDQPCPHJIMFCIQ-LLVKDONJSA-N. The full InChI is InChI=1S/C11H12N2O/c1-8(14)11(12)7-9-3-5-10(13-2)6-4-9/h3-6,11H,7,12H2,1H3/t11-/m1/s1.
What are the key properties of (3R)-3-amino-4-(4-isocyanophenyl)butan-2-one?
(3R)-3-amino-4-(4-isocyanophenyl)butan-2-one has a molecular weight of 188.23 g/mol, XLogP of 1.70, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-amino-4-(4-isocyanophenyl)butan-2-one is sourced from PubChem (CID 59654119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).