trans-ethyl (1R,3R)-3-cyano-3-[3-(cyclopropylmethoxy)-4-methoxyphenyl]cyclohexane-1-carboxylate

C21H27NO4 — CID 70208932

IUPACtrans-ethyl (1R,3R)-3-cyano-3-[3-(cyclopropylmethoxy)-4-methoxyphenyl]cyclohexane-1-carboxylate
SMILESCCOC(=O)[C@@H]1CCC[C@](C#N)(c2ccc(OC)c(OCC3CC3)c2)C1
InChIInChI=1S/C21H27NO4/c1-3-25-20(23)16-5-4-10-21(12-16,14-22)17-8-9-18(24-2)19(11-17)26-13-15-6-7-15/h8-9,11,15-16H,3-7,10,12-13H2,1-2H3/t16-,21+/m1/s1
InChIKeySSCJXHZRPMVJKY-IERDGZPVSA-N
MW357.45 g/mol
LogP4.00
Rot. Bonds7

About trans-ethyl (1R,3R)-3-cyano-3-[3-(cyclopropylmethoxy)-4-methoxyphenyl]cyclohexane-1-carboxylate

trans-ethyl (1R,3R)-3-cyano-3-[3-(cyclopropylmethoxy)-4-methoxyphenyl]cyclohexane-1-carboxylate (PubChem CID 70208932) has the molecular formula C21H27NO4 and a molecular weight of 357.45 g/mol. Its IUPAC name is trans-ethyl (1R,3R)-3-cyano-3-[3-(cyclopropylmethoxy)-4-methoxyphenyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nametrans-ethyl (1R,3R)-3-cyano-3-[3-(cyclopropylmethoxy)-4-methoxyphenyl]cyclohexane-1-carboxylate
PubChem CID70208932
Molecular FormulaC21H27NO4
Molecular Weight357.45 g/mol
Exact Mass357.19
IUPAC Nametrans-ethyl (1R,3R)-3-cyano-3-[3-(cyclopropylmethoxy)-4-methoxyphenyl]cyclohexane-1-carboxylate
SMILESCCOC(=O)[C@@H]1CCC[C@](C#N)(c2ccc(OC)c(OCC3CC3)c2)C1
InChIInChI=1S/C21H27NO4/c1-3-25-20(23)16-5-4-10-21(12-16,14-22)17-8-9-18(24-2)19(11-17)26-13-15-6-7-15/h8-9,11,15-16H,3-7,10,12-13H2,1-2H3/t16-,21+/m1/s1
InChIKeySSCJXHZRPMVJKY-IERDGZPVSA-N
XLogP4.00
TPSA68.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze trans-ethyl (1R,3R)-3-cyano-3-[3-(cyclopropylmethoxy)-4-methoxyphenyl]cyclohexane-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

methyl 3-cyano-3-[3-(cyclopropylmethoxy)-4-methoxyphenyl]cyclohexane-1-carboxylate
CID 57053669
ethyl 4-cyano-4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]cyclohexane-1-carboxylate
CID 21027780
ethyl 4-cyano-4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]cyclohexene-1-carboxylate
CID 59983089
azane;1-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-4-methylcyclohexane-1-carbonitrile
CID 70075700
methyl 4-cyano-4-(3,4-dimethoxyphenyl)cyclohexane-1-carboxylate
CID 909010
N-[(1R,3S)-3-cyano-3-(3-cyclopentyloxy-4-methoxyphenyl)cyclohexyl]acetamide
CID 18663795
1-(4-ethoxy-3-methoxyphenyl)cyclopropane-1-carbonitrile
CID 116989214
tert-butyl N-[3-cyano-3-(3-cyclopentyloxy-4-methoxyphenyl)cyclohexyl]carbamate
CID 23223655
methyl 4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-4-(methyliminomethyl)cyclohexane-1-carboxylate
CID 142221394
2-cyano-4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-1-methoxycyclohexane-1-carboxylic acid
CID 19038585
methyl N-[(1R,3R)-3-cyano-3-(3-cyclopentyloxy-4-methoxyphenyl)cyclohexyl]-N-methylcarbamate
CID 18663793
methyl N-[3-cyano-3-(3-cyclopentyloxy-4-methoxyphenyl)cyclohexyl]-N-methylcarbamate
CID 23223660

Frequently Asked Questions

What is the IUPAC name of trans-ethyl (1R,3R)-3-cyano-3-[3-(cyclopropylmethoxy)-4-methoxyphenyl]cyclohexane-1-carboxylate?
The IUPAC name of trans-ethyl (1R,3R)-3-cyano-3-[3-(cyclopropylmethoxy)-4-methoxyphenyl]cyclohexane-1-carboxylate (CID 70208932) is trans-ethyl (1R,3R)-3-cyano-3-[3-(cyclopropylmethoxy)-4-methoxyphenyl]cyclohexane-1-carboxylate.
What is the SMILES notation for trans-ethyl (1R,3R)-3-cyano-3-[3-(cyclopropylmethoxy)-4-methoxyphenyl]cyclohexane-1-carboxylate?
The canonical SMILES for trans-ethyl (1R,3R)-3-cyano-3-[3-(cyclopropylmethoxy)-4-methoxyphenyl]cyclohexane-1-carboxylate is CCOC(=O)[C@@H]1CCC[C@](C#N)(c2ccc(OC)c(OCC3CC3)c2)C1.
What is the InChIKey of trans-ethyl (1R,3R)-3-cyano-3-[3-(cyclopropylmethoxy)-4-methoxyphenyl]cyclohexane-1-carboxylate?
The InChIKey is SSCJXHZRPMVJKY-IERDGZPVSA-N. The full InChI is InChI=1S/C21H27NO4/c1-3-25-20(23)16-5-4-10-21(12-16,14-22)17-8-9-18(24-2)19(11-17)26-13-15-6-7-15/h8-9,11,15-16H,3-7,10,12-13H2,1-2H3/t16-,21+/m1/s1.
What are the key properties of trans-ethyl (1R,3R)-3-cyano-3-[3-(cyclopropylmethoxy)-4-methoxyphenyl]cyclohexane-1-carboxylate?
trans-ethyl (1R,3R)-3-cyano-3-[3-(cyclopropylmethoxy)-4-methoxyphenyl]cyclohexane-1-carboxylate has a molecular weight of 357.45 g/mol, XLogP of 4.00, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-ethyl (1R,3R)-3-cyano-3-[3-(cyclopropylmethoxy)-4-methoxyphenyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 70208932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).