cis-methyl (1R,2S)-2-[(dicyclohexylamino)methyl]-1-phenylcyclopropane-1-carboxylate

C24H35NO2 — CID 101061974

IUPACcis-methyl (1R,2S)-2-[(dicyclohexylamino)methyl]-1-phenylcyclopropane-1-carboxylate
SMILESCOC(=O)[C@]1(c2ccccc2)C[C@@H]1CN(C1CCCCC1)C1CCCCC1
InChIInChI=1S/C24H35NO2/c1-27-23(26)24(19-11-5-2-6-12-19)17-20(24)18-25(21-13-7-3-8-14-21)22-15-9-4-10-16-22/h2,5-6,11-12,20-22H,3-4,7-10,13-18H2,1H3/t20-,24+/m1/s1
InChIKeyHXGKHULHXPLACW-YKSBVNFPSA-N
MW369.55 g/mol
LogP5.08
Rot. Bonds6

About cis-methyl (1R,2S)-2-[(dicyclohexylamino)methyl]-1-phenylcyclopropane-1-carboxylate

cis-methyl (1R,2S)-2-[(dicyclohexylamino)methyl]-1-phenylcyclopropane-1-carboxylate (PubChem CID 101061974) has the molecular formula C24H35NO2 and a molecular weight of 369.55 g/mol. Its IUPAC name is cis-methyl (1R,2S)-2-[(dicyclohexylamino)methyl]-1-phenylcyclopropane-1-carboxylate.

Molecular Properties

Compound Namecis-methyl (1R,2S)-2-[(dicyclohexylamino)methyl]-1-phenylcyclopropane-1-carboxylate
PubChem CID101061974
Molecular FormulaC24H35NO2
Molecular Weight369.55 g/mol
Exact Mass369.27
IUPAC Namecis-methyl (1R,2S)-2-[(dicyclohexylamino)methyl]-1-phenylcyclopropane-1-carboxylate
SMILESCOC(=O)[C@]1(c2ccccc2)C[C@@H]1CN(C1CCCCC1)C1CCCCC1
InChIInChI=1S/C24H35NO2/c1-27-23(26)24(19-11-5-2-6-12-19)17-20(24)18-25(21-13-7-3-8-14-21)22-15-9-4-10-16-22/h2,5-6,11-12,20-22H,3-4,7-10,13-18H2,1H3/t20-,24+/m1/s1
InChIKeyHXGKHULHXPLACW-YKSBVNFPSA-N
XLogP5.08
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.55
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (1S)-2-[(dimethylamino)methyl]-1-phenylcyclopropane-1-carboxylate;hydrochloride
CID 45261511
methyl 2-(hydroxymethyl)-1-phenylcyclopropane-1-carboxylate
CID 58725238
methyl 1-phenyl-2-(piperidin-1-ylmethyl)cyclobutane-1-carboxylate
CID 70277896
methyl 7-phenylbicyclo[4.1.0]heptane-7-carboxylate
CID 22084933
ethyl 2-[[di(propan-2-yl)amino]methyl]-1-phenylcyclopropane-1-carboxylate
CID 13218496
2-[(dimethylamino)methyl]-1-phenylcyclopropane-1-carbonyl chloride
CID 13208107
cis-methyl (1R,2S)-2-[[(1S,5R)-3-(4-chlorophenyl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methyl]-1-phenylcyclopropane-1-carboxylate
CID 53248109
ethyl 2-ethyl-1-phenylcyclopropane-1-carboxylate
CID 13245327
ethyl 2-[[methyl(2-phenylethyl)amino]methyl]-1-phenylcyclopropane-1-carboxylate
CID 13218449
methyl 2-(aminomethyl)-1-(4-methylphenyl)cyclopropane-1-carboxylate
CID 90071602
cis-methyl (1S,2S)-1-phenyl-2-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxylate
CID 71512338
methyl 3-[(dimethylamino)methyl]-4-hydroxy-1-phenylcyclohexane-1-carboxylate
CID 163718275

Frequently Asked Questions

What is the IUPAC name of cis-methyl (1R,2S)-2-[(dicyclohexylamino)methyl]-1-phenylcyclopropane-1-carboxylate?
The IUPAC name of cis-methyl (1R,2S)-2-[(dicyclohexylamino)methyl]-1-phenylcyclopropane-1-carboxylate (CID 101061974) is cis-methyl (1R,2S)-2-[(dicyclohexylamino)methyl]-1-phenylcyclopropane-1-carboxylate.
What is the SMILES notation for cis-methyl (1R,2S)-2-[(dicyclohexylamino)methyl]-1-phenylcyclopropane-1-carboxylate?
The canonical SMILES for cis-methyl (1R,2S)-2-[(dicyclohexylamino)methyl]-1-phenylcyclopropane-1-carboxylate is COC(=O)[C@]1(c2ccccc2)C[C@@H]1CN(C1CCCCC1)C1CCCCC1.
What is the InChIKey of cis-methyl (1R,2S)-2-[(dicyclohexylamino)methyl]-1-phenylcyclopropane-1-carboxylate?
The InChIKey is HXGKHULHXPLACW-YKSBVNFPSA-N. The full InChI is InChI=1S/C24H35NO2/c1-27-23(26)24(19-11-5-2-6-12-19)17-20(24)18-25(21-13-7-3-8-14-21)22-15-9-4-10-16-22/h2,5-6,11-12,20-22H,3-4,7-10,13-18H2,1H3/t20-,24+/m1/s1.
What are the key properties of cis-methyl (1R,2S)-2-[(dicyclohexylamino)methyl]-1-phenylcyclopropane-1-carboxylate?
cis-methyl (1R,2S)-2-[(dicyclohexylamino)methyl]-1-phenylcyclopropane-1-carboxylate has a molecular weight of 369.55 g/mol, XLogP of 5.08, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-methyl (1R,2S)-2-[(dicyclohexylamino)methyl]-1-phenylcyclopropane-1-carboxylate is sourced from PubChem (CID 101061974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).