trans-benzyl (1S,2R)-1-acetamido-2-methyl-2-phenylcyclopropane-1-carboxylate

C20H21NO3 — CID 146165863

IUPACtrans-benzyl (1S,2R)-1-acetamido-2-methyl-2-phenylcyclopropane-1-carboxylate
SMILESCC(=O)N[C@@]1(C(=O)OCc2ccccc2)C[C@]1(C)c1ccccc1
InChIInChI=1S/C20H21NO3/c1-15(22)21-20(14-19(20,2)17-11-7-4-8-12-17)18(23)24-13-16-9-5-3-6-10-16/h3-12H,13-14H2,1-2H3,(H,21,22)/t19-,20-/m1/s1
InChIKeyAQXBCZPETCWVDJ-WOJBJXKFSA-N
MW323.39 g/mol
LogP2.97
Rot. Bonds5

About trans-benzyl (1S,2R)-1-acetamido-2-methyl-2-phenylcyclopropane-1-carboxylate

trans-benzyl (1S,2R)-1-acetamido-2-methyl-2-phenylcyclopropane-1-carboxylate (PubChem CID 146165863) has the molecular formula C20H21NO3 and a molecular weight of 323.39 g/mol. Its IUPAC name is trans-benzyl (1S,2R)-1-acetamido-2-methyl-2-phenylcyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-benzyl (1S,2R)-1-acetamido-2-methyl-2-phenylcyclopropane-1-carboxylate
PubChem CID146165863
Molecular FormulaC20H21NO3
Molecular Weight323.39 g/mol
Exact Mass323.15
IUPAC Nametrans-benzyl (1S,2R)-1-acetamido-2-methyl-2-phenylcyclopropane-1-carboxylate
SMILESCC(=O)N[C@@]1(C(=O)OCc2ccccc2)C[C@]1(C)c1ccccc1
InChIInChI=1S/C20H21NO3/c1-15(22)21-20(14-19(20,2)17-11-7-4-8-12-17)18(23)24-13-16-9-5-3-6-10-16/h3-12H,13-14H2,1-2H3,(H,21,22)/t19-,20-/m1/s1
InChIKeyAQXBCZPETCWVDJ-WOJBJXKFSA-N
XLogP2.97
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze trans-benzyl (1S,2R)-1-acetamido-2-methyl-2-phenylcyclopropane-1-carboxylate 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

N-((Phenylmethoxy)carbonyl)-L-phenylalanine ethyl ester
CID 34309
2-Fluorobenzyl 2-[(2-phenylacetyl)amino]acetate
CID 1262752
Benzyl 2-[(2,2-diphenylacetyl)amino]acetate
CID 1100660
(S,E)-3-((S)-1-Benzyloxycarbonyl-2-phenylethylcarbamoyl)-acrylic acid ethyl ester
CID 10619827
(S)-2-Acetylamino-3-phenyl-propionic acid 3,5-dimethyl-benzyl ester
CID 10404051
benzyl (2S)-2-[[(E)-but-2-enoyl]amino]-3-phenylpropanoate
CID 45139927
H-Phe-Leu-Obzl
CID 11783563
4-tert-butylbenzyl N-(phenylacetyl)glycylglycinate
CID 2238677
ethyl (Z)-4-oxo-4-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]but-2-enoate
CID 45139931
benzyl (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]propanoate
CID 13653405
(3-Phenyl-propionylamino)-acetic acid benzyl ester
CID 40616533
Phenylmethyl 2-(acetylamino)-3-(4-fluorophenyl)propanoate
CID 5239955

Frequently Asked Questions

What is the IUPAC name of trans-benzyl (1S,2R)-1-acetamido-2-methyl-2-phenylcyclopropane-1-carboxylate?
The IUPAC name of trans-benzyl (1S,2R)-1-acetamido-2-methyl-2-phenylcyclopropane-1-carboxylate (CID 146165863) is trans-benzyl (1S,2R)-1-acetamido-2-methyl-2-phenylcyclopropane-1-carboxylate.
What is the SMILES notation for trans-benzyl (1S,2R)-1-acetamido-2-methyl-2-phenylcyclopropane-1-carboxylate?
The canonical SMILES for trans-benzyl (1S,2R)-1-acetamido-2-methyl-2-phenylcyclopropane-1-carboxylate is CC(=O)N[C@@]1(C(=O)OCc2ccccc2)C[C@]1(C)c1ccccc1.
What is the InChIKey of trans-benzyl (1S,2R)-1-acetamido-2-methyl-2-phenylcyclopropane-1-carboxylate?
The InChIKey is AQXBCZPETCWVDJ-WOJBJXKFSA-N. The full InChI is InChI=1S/C20H21NO3/c1-15(22)21-20(14-19(20,2)17-11-7-4-8-12-17)18(23)24-13-16-9-5-3-6-10-16/h3-12H,13-14H2,1-2H3,(H,21,22)/t19-,20-/m1/s1.
What are the key properties of trans-benzyl (1S,2R)-1-acetamido-2-methyl-2-phenylcyclopropane-1-carboxylate?
trans-benzyl (1S,2R)-1-acetamido-2-methyl-2-phenylcyclopropane-1-carboxylate has a molecular weight of 323.39 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-benzyl (1S,2R)-1-acetamido-2-methyl-2-phenylcyclopropane-1-carboxylate is sourced from PubChem (CID 146165863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).