trans-(1S,2S)-2-[(3,4-dimethoxyphenyl)methylcarbamoyl]cyclohexane-1-carboxylate

C17H22NO5- — CID 6957823

IUPACtrans-(1S,2S)-2-[(3,4-dimethoxyphenyl)methylcarbamoyl]cyclohexane-1-carboxylate
SMILESCOc1ccc(CNC(=O)[C@H]2CCCC[C@@H]2C(=O)[O-])cc1OC
InChIInChI=1S/C17H23NO5/c1-22-14-8-7-11(9-15(14)23-2)10-18-16(19)12-5-3-4-6-13(12)17(20)21/h7-9,12-13H,3-6,10H2,1-2H3,(H,18,19)(H,20,21)/p-1/t12-,13-/m0/s1
InChIKeyGVOQVIUIGUCBME-STQMWFEESA-M
MW320.37 g/mol
LogP0.88
Rot. Bonds6

About trans-(1S,2S)-2-[(3,4-dimethoxyphenyl)methylcarbamoyl]cyclohexane-1-carboxylate

trans-(1S,2S)-2-[(3,4-dimethoxyphenyl)methylcarbamoyl]cyclohexane-1-carboxylate (PubChem CID 6957823) has the molecular formula C17H22NO5- and a molecular weight of 320.37 g/mol. Its IUPAC name is trans-(1S,2S)-2-[(3,4-dimethoxyphenyl)methylcarbamoyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nametrans-(1S,2S)-2-[(3,4-dimethoxyphenyl)methylcarbamoyl]cyclohexane-1-carboxylate
PubChem CID6957823
Molecular FormulaC17H22NO5-
Molecular Weight320.37 g/mol
Exact Mass320.15
IUPAC Nametrans-(1S,2S)-2-[(3,4-dimethoxyphenyl)methylcarbamoyl]cyclohexane-1-carboxylate
SMILESCOc1ccc(CNC(=O)[C@H]2CCCC[C@@H]2C(=O)[O-])cc1OC
InChIInChI=1S/C17H23NO5/c1-22-14-8-7-11(9-15(14)23-2)10-18-16(19)12-5-3-4-6-13(12)17(20)21/h7-9,12-13H,3-6,10H2,1-2H3,(H,18,19)(H,20,21)/p-1/t12-,13-/m0/s1
InChIKeyGVOQVIUIGUCBME-STQMWFEESA-M
XLogP0.88
TPSA87.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.37
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze trans-(1S,2S)-2-[(3,4-dimethoxyphenyl)methylcarbamoyl]cyclohexane-1-carboxylate with MolForge

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Related Compounds

1-N-cyclohexyl-2-N-[(3,4-dimethoxyphenyl)methyl]cyclopropane-1,2-dicarboxamide
CID 109132413
N-[(3,4-dimethoxyphenyl)methyl]-2-iodocyclopropane-1-carboxamide
CID 78158837
(1S,2S,3S,4R)-3-[(3,4-dimethoxyphenyl)methylcarbamoyl]bicyclo[2.2.1]heptane-2-carboxylate
CID 11922455
2-[(3-butoxy-4-methoxyphenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 22686669
cis-(1S,2R)-2-[(4-ethylphenyl)methylcarbamoyl]cyclohexane-1-carboxylate
CID 2222028
cis-(1S,2R)-2-[(4-methylphenyl)methylcarbamoyl]cyclohexane-1-carboxylate
CID 6943646
1-N-[(3,4-dimethoxyphenyl)methyl]-2-N-propylcyclopropane-1,2-dicarboxamide
CID 109130474
trans-(1R,2R)-2-[(2-methoxyphenyl)methylcarbamoyl]cyclohexane-1-carboxylate
CID 6945107
cis-(1S,2R)-2-[(2-methoxyphenyl)methylcarbamoyl]cyclohexane-1-carboxylate
CID 6945106
N-[(3,4-dimethoxyphenyl)methyl]piperidine-2-carboxamide;hydrochloride
CID 119263557
N-[(3-ethoxy-4-methoxyphenyl)methyl]cyclopentanecarboxamide
CID 99133680
trans-(1S,2S)-2-[(4-fluorophenyl)methylcarbamoyl]cyclohexane-1-carboxylate
CID 6593035

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-[(3,4-dimethoxyphenyl)methylcarbamoyl]cyclohexane-1-carboxylate?
The IUPAC name of trans-(1S,2S)-2-[(3,4-dimethoxyphenyl)methylcarbamoyl]cyclohexane-1-carboxylate (CID 6957823) is trans-(1S,2S)-2-[(3,4-dimethoxyphenyl)methylcarbamoyl]cyclohexane-1-carboxylate.
What is the SMILES notation for trans-(1S,2S)-2-[(3,4-dimethoxyphenyl)methylcarbamoyl]cyclohexane-1-carboxylate?
The canonical SMILES for trans-(1S,2S)-2-[(3,4-dimethoxyphenyl)methylcarbamoyl]cyclohexane-1-carboxylate is COc1ccc(CNC(=O)[C@H]2CCCC[C@@H]2C(=O)[O-])cc1OC.
What is the InChIKey of trans-(1S,2S)-2-[(3,4-dimethoxyphenyl)methylcarbamoyl]cyclohexane-1-carboxylate?
The InChIKey is GVOQVIUIGUCBME-STQMWFEESA-M. The full InChI is InChI=1S/C17H23NO5/c1-22-14-8-7-11(9-15(14)23-2)10-18-16(19)12-5-3-4-6-13(12)17(20)21/h7-9,12-13H,3-6,10H2,1-2H3,(H,18,19)(H,20,21)/p-1/t12-,13-/m0/s1.
What are the key properties of trans-(1S,2S)-2-[(3,4-dimethoxyphenyl)methylcarbamoyl]cyclohexane-1-carboxylate?
trans-(1S,2S)-2-[(3,4-dimethoxyphenyl)methylcarbamoyl]cyclohexane-1-carboxylate has a molecular weight of 320.37 g/mol, XLogP of 0.88, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-[(3,4-dimethoxyphenyl)methylcarbamoyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 6957823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).