cis-(4-methoxyphenyl) (1S,2S)-1-amino-2-phenylcyclopropane-1-carboxylate

C17H17NO3 — CID 135000493

IUPACcis-(4-methoxyphenyl) (1S,2S)-1-amino-2-phenylcyclopropane-1-carboxylate
SMILESCOc1ccc(OC(=O)[C@]2(N)C[C@H]2c2ccccc2)cc1
InChIInChI=1S/C17H17NO3/c1-20-13-7-9-14(10-8-13)21-16(19)17(18)11-15(17)12-5-3-2-4-6-12/h2-10,15H,11,18H2,1H3/t15-,17-/m0/s1
InChIKeyTVCDPLPKSSNCTK-RDJZCZTQSA-N
MW283.33 g/mol
LogP2.49
Rot. Bonds4

About cis-(4-methoxyphenyl) (1S,2S)-1-amino-2-phenylcyclopropane-1-carboxylate

cis-(4-methoxyphenyl) (1S,2S)-1-amino-2-phenylcyclopropane-1-carboxylate (PubChem CID 135000493) has the molecular formula C17H17NO3 and a molecular weight of 283.33 g/mol. Its IUPAC name is cis-(4-methoxyphenyl) (1S,2S)-1-amino-2-phenylcyclopropane-1-carboxylate.

Molecular Properties

Compound Namecis-(4-methoxyphenyl) (1S,2S)-1-amino-2-phenylcyclopropane-1-carboxylate
PubChem CID135000493
Molecular FormulaC17H17NO3
Molecular Weight283.33 g/mol
Exact Mass283.12
IUPAC Namecis-(4-methoxyphenyl) (1S,2S)-1-amino-2-phenylcyclopropane-1-carboxylate
SMILESCOc1ccc(OC(=O)[C@]2(N)C[C@H]2c2ccccc2)cc1
InChIInChI=1S/C17H17NO3/c1-20-13-7-9-14(10-8-13)21-16(19)17(18)11-15(17)12-5-3-2-4-6-12/h2-10,15H,11,18H2,1H3/t15-,17-/m0/s1
InChIKeyTVCDPLPKSSNCTK-RDJZCZTQSA-N
XLogP2.49
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-amino-2-(3,5-dimethoxyphenyl)cyclopropane-1-carboxylic acid
CID 102534399
trans-2,2,2-trichloroethyl (1S,2R)-1-(4-methoxyphenyl)-2-phenylcyclopropane-1-carboxylate
CID 154715636
1-amino-2-phenylcyclopropane-1-carboxylic acid;methyl 1-acetamido-2-phenylcyclopropane-1-carboxylate
CID 167649996
dimethyl 4-(4-hydroxyphenyl)-4-(4-methoxyphenyl)-2,6-diphenylcyclohexane-1,1-dicarboxylate
CID 67965844
phenyl 1-aminocyclopentane-1-carboxylate
CID 45089706
(4-methoxyphenyl) hydrogen carbonate
CID 19016633
dimethyl 3-(4-methoxyphenyl)-3,4-dihydro-1H-naphthalene-2,2-dicarboxylate
CID 101474665
2-(4-methoxyphenyl)bicyclo[1.1.1]pentane-1,3-dicarboxylic acid
CID 174158364
(4-methoxyphenyl)methyl phenyl carbonate
CID 3084543
cis-methyl (1R,2R)-2-phenyl-1-(2-phenylethenyl)cyclopropane-1-carboxylate
CID 123994231
methyl (2R)-1-bromo-2-phenylcyclopropane-1-carboxylate
CID 102133366
(4-methoxyphenyl)-(4-phenyliodoniophenyl)iodanium
CID 10259813

Frequently Asked Questions

What is the IUPAC name of cis-(4-methoxyphenyl) (1S,2S)-1-amino-2-phenylcyclopropane-1-carboxylate?
The IUPAC name of cis-(4-methoxyphenyl) (1S,2S)-1-amino-2-phenylcyclopropane-1-carboxylate (CID 135000493) is cis-(4-methoxyphenyl) (1S,2S)-1-amino-2-phenylcyclopropane-1-carboxylate.
What is the SMILES notation for cis-(4-methoxyphenyl) (1S,2S)-1-amino-2-phenylcyclopropane-1-carboxylate?
The canonical SMILES for cis-(4-methoxyphenyl) (1S,2S)-1-amino-2-phenylcyclopropane-1-carboxylate is COc1ccc(OC(=O)[C@]2(N)C[C@H]2c2ccccc2)cc1.
What is the InChIKey of cis-(4-methoxyphenyl) (1S,2S)-1-amino-2-phenylcyclopropane-1-carboxylate?
The InChIKey is TVCDPLPKSSNCTK-RDJZCZTQSA-N. The full InChI is InChI=1S/C17H17NO3/c1-20-13-7-9-14(10-8-13)21-16(19)17(18)11-15(17)12-5-3-2-4-6-12/h2-10,15H,11,18H2,1H3/t15-,17-/m0/s1.
What are the key properties of cis-(4-methoxyphenyl) (1S,2S)-1-amino-2-phenylcyclopropane-1-carboxylate?
cis-(4-methoxyphenyl) (1S,2S)-1-amino-2-phenylcyclopropane-1-carboxylate has a molecular weight of 283.33 g/mol, XLogP of 2.49, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(4-methoxyphenyl) (1S,2S)-1-amino-2-phenylcyclopropane-1-carboxylate is sourced from PubChem (CID 135000493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).