(3S)-3-amino-4-(2-cyclopropylphenyl)butan-2-one

C13H17NO — CID 90076481

IUPAC(3S)-3-amino-4-(2-cyclopropylphenyl)butan-2-one
SMILESCC(=O)[C@@H](N)Cc1ccccc1C1CC1
InChIInChI=1S/C13H17NO/c1-9(15)13(14)8-11-4-2-3-5-12(11)10-6-7-10/h2-5,10,13H,6-8,14H2,1H3/t13-/m0/s1
InChIKeyHPYAUOWSKUHFJN-ZDUSSCGKSA-N
MW203.29 g/mol
LogP2.02
Rot. Bonds4

About (3S)-3-amino-4-(2-cyclopropylphenyl)butan-2-one

(3S)-3-amino-4-(2-cyclopropylphenyl)butan-2-one (PubChem CID 90076481) has the molecular formula C13H17NO and a molecular weight of 203.29 g/mol. Its IUPAC name is (3S)-3-amino-4-(2-cyclopropylphenyl)butan-2-one.

Molecular Properties

Compound Name(3S)-3-amino-4-(2-cyclopropylphenyl)butan-2-one
PubChem CID90076481
Molecular FormulaC13H17NO
Molecular Weight203.29 g/mol
Exact Mass203.13
IUPAC Name(3S)-3-amino-4-(2-cyclopropylphenyl)butan-2-one
SMILESCC(=O)[C@@H](N)Cc1ccccc1C1CC1
InChIInChI=1S/C13H17NO/c1-9(15)13(14)8-11-4-2-3-5-12(11)10-6-7-10/h2-5,10,13H,6-8,14H2,1H3/t13-/m0/s1
InChIKeyHPYAUOWSKUHFJN-ZDUSSCGKSA-N
XLogP2.02
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.29
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3S)-3-amino-4-(2-ethylphenyl)butan-2-one
CID 177035778
2-acetamido-3-(2-cyclopropylphenyl)propanoic acid
CID 79976736
3-amino-4-naphthalen-1-ylbutan-2-one
CID 90132705
2-(aminomethyl)-3-(2-cyclopropylphenyl)-N-propylpropanamide
CID 79977413
1-(2-cyclopentylphenyl)propan-2-one
CID 83832084
1-(2-cyclopentylphenyl)propan-2-ol
CID 117292896
1-(2-cycloheptylphenyl)propan-2-ol
CID 117336946
methyl (2R)-2-amino-3-[2-(cyclopropylmethyl)phenyl]propanoate
CID 143152114
2-(2-cyclopentylphenyl)acetamide
CID 68862878
2-methyl-3-[2-(oxolan-3-yl)phenyl]propanoic acid
CID 83841508
3-(2-cyclopropylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 103740515
O-[(2-cyclopropylphenyl)methyl]hydroxylamine
CID 130051867

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-4-(2-cyclopropylphenyl)butan-2-one?
The IUPAC name of (3S)-3-amino-4-(2-cyclopropylphenyl)butan-2-one (CID 90076481) is (3S)-3-amino-4-(2-cyclopropylphenyl)butan-2-one.
What is the SMILES notation for (3S)-3-amino-4-(2-cyclopropylphenyl)butan-2-one?
The canonical SMILES for (3S)-3-amino-4-(2-cyclopropylphenyl)butan-2-one is CC(=O)[C@@H](N)Cc1ccccc1C1CC1.
What is the InChIKey of (3S)-3-amino-4-(2-cyclopropylphenyl)butan-2-one?
The InChIKey is HPYAUOWSKUHFJN-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H17NO/c1-9(15)13(14)8-11-4-2-3-5-12(11)10-6-7-10/h2-5,10,13H,6-8,14H2,1H3/t13-/m0/s1.
What are the key properties of (3S)-3-amino-4-(2-cyclopropylphenyl)butan-2-one?
(3S)-3-amino-4-(2-cyclopropylphenyl)butan-2-one has a molecular weight of 203.29 g/mol, XLogP of 2.02, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-4-(2-cyclopropylphenyl)butan-2-one is sourced from PubChem (CID 90076481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).