trans-methyl (1S,2S)-1-(2-chlorophenyl)-2-(methylaminomethyl)cyclopropane-1-carboxylate

C13H16ClNO2 — CID 71464945

IUPACtrans-methyl (1S,2S)-1-(2-chlorophenyl)-2-(methylaminomethyl)cyclopropane-1-carboxylate
SMILESCNC[C@H]1C[C@@]1(C(=O)OC)c1ccccc1Cl
InChIInChI=1S/C13H16ClNO2/c1-15-8-9-7-13(9,12(16)17-2)10-5-3-4-6-11(10)14/h3-6,9,15H,7-8H2,1-2H3/t9-,13+/m1/s1
InChIKeyDGCGEDCAPPSRAN-RNCFNFMXSA-N
MW253.73 g/mol
LogP1.99
Rot. Bonds4

About trans-methyl (1S,2S)-1-(2-chlorophenyl)-2-(methylaminomethyl)cyclopropane-1-carboxylate

trans-methyl (1S,2S)-1-(2-chlorophenyl)-2-(methylaminomethyl)cyclopropane-1-carboxylate (PubChem CID 71464945) has the molecular formula C13H16ClNO2 and a molecular weight of 253.73 g/mol. Its IUPAC name is trans-methyl (1S,2S)-1-(2-chlorophenyl)-2-(methylaminomethyl)cyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-methyl (1S,2S)-1-(2-chlorophenyl)-2-(methylaminomethyl)cyclopropane-1-carboxylate
PubChem CID71464945
Molecular FormulaC13H16ClNO2
Molecular Weight253.73 g/mol
Exact Mass253.09
IUPAC Nametrans-methyl (1S,2S)-1-(2-chlorophenyl)-2-(methylaminomethyl)cyclopropane-1-carboxylate
SMILESCNC[C@H]1C[C@@]1(C(=O)OC)c1ccccc1Cl
InChIInChI=1S/C13H16ClNO2/c1-15-8-9-7-13(9,12(16)17-2)10-5-3-4-6-11(10)14/h3-6,9,15H,7-8H2,1-2H3/t9-,13+/m1/s1
InChIKeyDGCGEDCAPPSRAN-RNCFNFMXSA-N
XLogP1.99
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.73
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(E)-but-2-enedioic acid;methyl 1-(2-chlorophenyl)-2-(methylaminomethyl)cyclopropane-1-carboxylate
CID 70980846
trans-methyl (1S,2S)-2-(methylaminomethyl)-1-naphthalen-2-ylcyclopropane-1-carboxylate
CID 71464996
methyl 2-chloro-3-(2-chlorophenyl)-3-methyloxirane-2-carboxylate
CID 103354864
methyl 2-(hydroxymethyl)-1-phenylcyclopropane-1-carboxylate
CID 58725238
methyl 2-methyl-1-(2-methylphenyl)cyclopropane-1-carboxylate
CID 116843020
trans-(1R,2R)-2-(methylaminomethyl)-1-(4-phenylphenyl)cyclopropane-1-carboxylic acid
CID 70981606
1-(2-chlorophenyl)-2-propan-2-ylcyclopropane-1-carboxylic acid
CID 83842824
methyl (1S)-2-[(dimethylamino)methyl]-1-phenylcyclopropane-1-carboxylate;hydrochloride
CID 45261511
cis-methyl (1R,2S)-2-[(dicyclohexylamino)methyl]-1-phenylcyclopropane-1-carboxylate
CID 101061974
trans-methyl (1S,2R)-1-benzamido-2-(2-chlorophenyl)cyclopropane-1-carboxylate
CID 23260433
dimethyl tetracyclo[6.6.3.02,7.09,14]heptadeca-2,4,6,9,11,13-hexaene-1,8-dicarboxylate
CID 102099332
methyl (2R)-1-bromo-2-phenylcyclopropane-1-carboxylate
CID 102133366

Frequently Asked Questions

What is the IUPAC name of trans-methyl (1S,2S)-1-(2-chlorophenyl)-2-(methylaminomethyl)cyclopropane-1-carboxylate?
The IUPAC name of trans-methyl (1S,2S)-1-(2-chlorophenyl)-2-(methylaminomethyl)cyclopropane-1-carboxylate (CID 71464945) is trans-methyl (1S,2S)-1-(2-chlorophenyl)-2-(methylaminomethyl)cyclopropane-1-carboxylate.
What is the SMILES notation for trans-methyl (1S,2S)-1-(2-chlorophenyl)-2-(methylaminomethyl)cyclopropane-1-carboxylate?
The canonical SMILES for trans-methyl (1S,2S)-1-(2-chlorophenyl)-2-(methylaminomethyl)cyclopropane-1-carboxylate is CNC[C@H]1C[C@@]1(C(=O)OC)c1ccccc1Cl.
What is the InChIKey of trans-methyl (1S,2S)-1-(2-chlorophenyl)-2-(methylaminomethyl)cyclopropane-1-carboxylate?
The InChIKey is DGCGEDCAPPSRAN-RNCFNFMXSA-N. The full InChI is InChI=1S/C13H16ClNO2/c1-15-8-9-7-13(9,12(16)17-2)10-5-3-4-6-11(10)14/h3-6,9,15H,7-8H2,1-2H3/t9-,13+/m1/s1.
What are the key properties of trans-methyl (1S,2S)-1-(2-chlorophenyl)-2-(methylaminomethyl)cyclopropane-1-carboxylate?
trans-methyl (1S,2S)-1-(2-chlorophenyl)-2-(methylaminomethyl)cyclopropane-1-carboxylate has a molecular weight of 253.73 g/mol, XLogP of 1.99, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-methyl (1S,2S)-1-(2-chlorophenyl)-2-(methylaminomethyl)cyclopropane-1-carboxylate is sourced from PubChem (CID 71464945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).