methyl 2-[[cyclopropyl(phenyl)methyl]amino]-3-methylbutanoate

C16H23NO2 — CID 60722411

IUPACmethyl 2-[[cyclopropyl(phenyl)methyl]amino]-3-methylbutanoate
SMILESCOC(=O)C(NC(c1ccccc1)C1CC1)C(C)C
InChIInChI=1S/C16H23NO2/c1-11(2)14(16(18)19-3)17-15(13-9-10-13)12-7-5-4-6-8-12/h4-8,11,13-15,17H,9-10H2,1-3H3
InChIKeyQRFGNSRCTRBSQG-UHFFFAOYSA-N
MW261.37 g/mol
LogP2.92
Rot. Bonds6

About methyl 2-[[cyclopropyl(phenyl)methyl]amino]-3-methylbutanoate

methyl 2-[[cyclopropyl(phenyl)methyl]amino]-3-methylbutanoate (PubChem CID 60722411) has the molecular formula C16H23NO2 and a molecular weight of 261.37 g/mol. Its IUPAC name is methyl 2-[[cyclopropyl(phenyl)methyl]amino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-[[cyclopropyl(phenyl)methyl]amino]-3-methylbutanoate
PubChem CID60722411
Molecular FormulaC16H23NO2
Molecular Weight261.37 g/mol
Exact Mass261.17
IUPAC Namemethyl 2-[[cyclopropyl(phenyl)methyl]amino]-3-methylbutanoate
SMILESCOC(=O)C(NC(c1ccccc1)C1CC1)C(C)C
InChIInChI=1S/C16H23NO2/c1-11(2)14(16(18)19-3)17-15(13-9-10-13)12-7-5-4-6-8-12/h4-8,11,13-15,17H,9-10H2,1-3H3
InChIKeyQRFGNSRCTRBSQG-UHFFFAOYSA-N
XLogP2.92
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (2S)-2-[[cyclopropyl-(4-methylphenyl)methyl]amino]-3-methylbutanoate
CID 43425691
methyl (2S)-3-methyl-2-(1-phenylethylamino)butanoate
CID 43386362
methyl (2S)-3-methyl-2-[[(1S)-2-methyl-1-phenylpropyl]amino]butanoate
CID 93043992
1-cyclopropyl-N-[cyclopropyl(phenyl)methyl]-1-phenylmethanamine
CID 61312190
methyl 2-cyclopropyl-2-phenylacetate
CID 82075532
2-[[cyclopropyl-(4-fluorophenyl)methyl]amino]-3-methylbutanamide
CID 106344221
methyl (3R)-3-cyclopropyl-2-methyl-3-phenylpropanoate
CID 146351173
2-[[cyclopropyl(phenyl)methyl]amino]-N-(2-methoxyethyl)propanamide
CID 115576034
N-[cyclopropyl(phenyl)methyl]-4-methylpent-1-yn-3-amine
CID 114202113
methyl 2-[[(4-chlorophenyl)-cyclopropylmethyl]amino]propanoate
CID 60666904
[2-[[cyclopropyl(phenyl)methyl]amino]-2-oxoethyl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 55942285
methyl (2S)-2-[[(1S)-1-cyclohexyl-3-phenylpropyl]amino]-3-methylbutanoate
CID 101455107

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[cyclopropyl(phenyl)methyl]amino]-3-methylbutanoate?
The IUPAC name of methyl 2-[[cyclopropyl(phenyl)methyl]amino]-3-methylbutanoate (CID 60722411) is methyl 2-[[cyclopropyl(phenyl)methyl]amino]-3-methylbutanoate.
What is the SMILES notation for methyl 2-[[cyclopropyl(phenyl)methyl]amino]-3-methylbutanoate?
The canonical SMILES for methyl 2-[[cyclopropyl(phenyl)methyl]amino]-3-methylbutanoate is COC(=O)C(NC(c1ccccc1)C1CC1)C(C)C.
What is the InChIKey of methyl 2-[[cyclopropyl(phenyl)methyl]amino]-3-methylbutanoate?
The InChIKey is QRFGNSRCTRBSQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2/c1-11(2)14(16(18)19-3)17-15(13-9-10-13)12-7-5-4-6-8-12/h4-8,11,13-15,17H,9-10H2,1-3H3.
What are the key properties of methyl 2-[[cyclopropyl(phenyl)methyl]amino]-3-methylbutanoate?
methyl 2-[[cyclopropyl(phenyl)methyl]amino]-3-methylbutanoate has a molecular weight of 261.37 g/mol, XLogP of 2.92, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[cyclopropyl(phenyl)methyl]amino]-3-methylbutanoate is sourced from PubChem (CID 60722411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).