1-amino-2-phenylcyclopropane-1-carboxylic acid;methyl 1-acetamido-2-phenylcyclopropane-1-carboxylate

C23H26N2O5 — CID 167649996

IUPAC1-amino-2-phenylcyclopropane-1-carboxylic acid;methyl 1-acetamido-2-phenylcyclopropane-1-carboxylate
SMILESCOC(=O)C1(NC(C)=O)CC1c1ccccc1.NC1(C(=O)O)CC1c1ccccc1
InChIInChI=1S/C13H15NO3.C10H11NO2/c1-9(15)14-13(12(16)17-2)8-11(13)10-6-4-3-5-7-10;11-10(9(12)13)6-8(10)7-4-2-1-3-5-7/h3-7,11H,8H2,1-2H3,(H,14,15);1-5,8H,6,11H2,(H,12,13)
InChIKeyQKXRLDSTBWZUND-UHFFFAOYSA-N
MW410.47 g/mol
LogP2.18
Rot. Bonds5

About 1-amino-2-phenylcyclopropane-1-carboxylic acid;methyl 1-acetamido-2-phenylcyclopropane-1-carboxylate

1-amino-2-phenylcyclopropane-1-carboxylic acid;methyl 1-acetamido-2-phenylcyclopropane-1-carboxylate (PubChem CID 167649996) has the molecular formula C23H26N2O5 and a molecular weight of 410.47 g/mol. Its IUPAC name is 1-amino-2-phenylcyclopropane-1-carboxylic acid;methyl 1-acetamido-2-phenylcyclopropane-1-carboxylate.

Molecular Properties

Compound Name1-amino-2-phenylcyclopropane-1-carboxylic acid;methyl 1-acetamido-2-phenylcyclopropane-1-carboxylate
PubChem CID167649996
Molecular FormulaC23H26N2O5
Molecular Weight410.47 g/mol
Exact Mass410.18
IUPAC Name1-amino-2-phenylcyclopropane-1-carboxylic acid;methyl 1-acetamido-2-phenylcyclopropane-1-carboxylate
SMILESCOC(=O)C1(NC(C)=O)CC1c1ccccc1.NC1(C(=O)O)CC1c1ccccc1
InChIInChI=1S/C13H15NO3.C10H11NO2/c1-9(15)14-13(12(16)17-2)8-11(13)10-6-4-3-5-7-10;11-10(9(12)13)6-8(10)7-4-2-1-3-5-7/h3-7,11H,8H2,1-2H3,(H,14,15);1-5,8H,6,11H2,(H,12,13)
InChIKeyQKXRLDSTBWZUND-UHFFFAOYSA-N
XLogP2.18
TPSA118.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 52.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

trans-methyl (1S,2R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylcyclopropane-1-carboxylate
CID 10946226
cis-methyl (1R,2R)-1-acetamido-2-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]cyclopropane-1-carboxylate
CID 101270664
cis-(4-methoxyphenyl) (1S,2S)-1-amino-2-phenylcyclopropane-1-carboxylate
CID 135000493
1-[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]amino]-2-phenylcyclopropane-1-carboxylic acid
CID 84559554
trans-(1R,2S)-1-amino-2-(3-methylphenyl)cyclopropane-1-carboxylic acid
CID 95002552
1-amino-2-(3,5-dimethoxyphenyl)cyclopropane-1-carboxylic acid
CID 102534399
trans-methyl (1S,2R)-2-phenyl-1-trimethylsilylcyclopropane-1-carboxylate
CID 44612781
cis-(1R,2R)-1-amino-2-(3,4-dimethoxyphenyl)cyclopropane-1-carboxylic acid
CID 95002452
methyl 1-(2-methylprop-2-enoyl)-2-phenylcyclopropane-1-carboxylate
CID 102264441
1-amino-2-(3,4-dimethylphenyl)cyclopropane-1-carboxylic acid
CID 53276282
methyl (2R)-1-bromo-2-phenylcyclopropane-1-carboxylate
CID 102133366
1-[4-(4-methoxyphenoxy)butanoylamino]-2-phenylcyclopropane-1-carboxylic acid
CID 84559138

Frequently Asked Questions

What is the IUPAC name of 1-amino-2-phenylcyclopropane-1-carboxylic acid;methyl 1-acetamido-2-phenylcyclopropane-1-carboxylate?
The IUPAC name of 1-amino-2-phenylcyclopropane-1-carboxylic acid;methyl 1-acetamido-2-phenylcyclopropane-1-carboxylate (CID 167649996) is 1-amino-2-phenylcyclopropane-1-carboxylic acid;methyl 1-acetamido-2-phenylcyclopropane-1-carboxylate.
What is the SMILES notation for 1-amino-2-phenylcyclopropane-1-carboxylic acid;methyl 1-acetamido-2-phenylcyclopropane-1-carboxylate?
The canonical SMILES for 1-amino-2-phenylcyclopropane-1-carboxylic acid;methyl 1-acetamido-2-phenylcyclopropane-1-carboxylate is COC(=O)C1(NC(C)=O)CC1c1ccccc1.NC1(C(=O)O)CC1c1ccccc1.
What is the InChIKey of 1-amino-2-phenylcyclopropane-1-carboxylic acid;methyl 1-acetamido-2-phenylcyclopropane-1-carboxylate?
The InChIKey is QKXRLDSTBWZUND-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3.C10H11NO2/c1-9(15)14-13(12(16)17-2)8-11(13)10-6-4-3-5-7-10;11-10(9(12)13)6-8(10)7-4-2-1-3-5-7/h3-7,11H,8H2,1-2H3,(H,14,15);1-5,8H,6,11H2,(H,12,13).
What are the key properties of 1-amino-2-phenylcyclopropane-1-carboxylic acid;methyl 1-acetamido-2-phenylcyclopropane-1-carboxylate?
1-amino-2-phenylcyclopropane-1-carboxylic acid;methyl 1-acetamido-2-phenylcyclopropane-1-carboxylate has a molecular weight of 410.47 g/mol, XLogP of 2.18, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-2-phenylcyclopropane-1-carboxylic acid;methyl 1-acetamido-2-phenylcyclopropane-1-carboxylate is sourced from PubChem (CID 167649996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).