trans-(1R,2R)-2-[(2-methoxyphenyl)methylcarbamoyl]cyclohexane-1-carboxylate

C16H20NO4- — CID 6945107

IUPACtrans-(1R,2R)-2-[(2-methoxyphenyl)methylcarbamoyl]cyclohexane-1-carboxylate
SMILESCOc1ccccc1CNC(=O)[C@@H]1CCCC[C@H]1C(=O)[O-]
InChIInChI=1S/C16H21NO4/c1-21-14-9-5-2-6-11(14)10-17-15(18)12-7-3-4-8-13(12)16(19)20/h2,5-6,9,12-13H,3-4,7-8,10H2,1H3,(H,17,18)(H,19,20)/p-1/t12-,13-/m1/s1
InChIKeyIJVLENARSSQFSI-CHWSQXEVSA-M
MW290.34 g/mol
LogP0.87
Rot. Bonds5

About trans-(1R,2R)-2-[(2-methoxyphenyl)methylcarbamoyl]cyclohexane-1-carboxylate

trans-(1R,2R)-2-[(2-methoxyphenyl)methylcarbamoyl]cyclohexane-1-carboxylate (PubChem CID 6945107) has the molecular formula C16H20NO4- and a molecular weight of 290.34 g/mol. Its IUPAC name is trans-(1R,2R)-2-[(2-methoxyphenyl)methylcarbamoyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nametrans-(1R,2R)-2-[(2-methoxyphenyl)methylcarbamoyl]cyclohexane-1-carboxylate
PubChem CID6945107
Molecular FormulaC16H20NO4-
Molecular Weight290.34 g/mol
Exact Mass290.14
IUPAC Nametrans-(1R,2R)-2-[(2-methoxyphenyl)methylcarbamoyl]cyclohexane-1-carboxylate
SMILESCOc1ccccc1CNC(=O)[C@@H]1CCCC[C@H]1C(=O)[O-]
InChIInChI=1S/C16H21NO4/c1-21-14-9-5-2-6-11(14)10-17-15(18)12-7-3-4-8-13(12)16(19)20/h2,5-6,9,12-13H,3-4,7-8,10H2,1H3,(H,17,18)(H,19,20)/p-1/t12-,13-/m1/s1
InChIKeyIJVLENARSSQFSI-CHWSQXEVSA-M
XLogP0.87
TPSA78.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.34
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

cis-(1S,2R)-2-[(2-methoxyphenyl)methylcarbamoyl]cyclohexane-1-carboxylate
CID 6945106
trans-(1S,2S)-2-[(2-methoxyphenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 800075
trans-(1S,2S)-2-[(3,4-dimethoxyphenyl)methylcarbamoyl]cyclohexane-1-carboxylate
CID 6957823
4-N-cyclohexyl-1-N-[(2-methoxyphenyl)methyl]cyclohexane-1,4-dicarboxamide
CID 109146102
(2S,3R)-2-(methoxymethyl)-N-[(2-methoxyphenyl)methyl]-6-oxopiperidine-3-carboxamide
CID 91923723
2-N-(2-methoxyethyl)-1-N-[(2-methoxyphenyl)methyl]cyclopropane-1,2-dicarboxamide
CID 109132921
cis-(1R,2S)-2-[(2-ethoxy-3-methoxyphenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 42232053
cis-(1S,2R)-2-[(2-ethoxy-3-methoxyphenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 42232047
2-[2-(2-methoxyphenyl)ethylcarbamoyl]cyclopentane-1-carboxylic acid
CID 106259952
N-[(2-methoxyphenyl)methyl]-5-oxopyrrolidine-2-carboxamide
CID 110689662
2-amino-N-[2-(2-methoxyphenyl)ethyl]cyclohexane-1-carboxamide
CID 103808135
1-N-(4-acetamidophenyl)-2-N-[(2-methoxyphenyl)methyl]cyclopropane-1,2-dicarboxamide
CID 109136494

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-[(2-methoxyphenyl)methylcarbamoyl]cyclohexane-1-carboxylate?
The IUPAC name of trans-(1R,2R)-2-[(2-methoxyphenyl)methylcarbamoyl]cyclohexane-1-carboxylate (CID 6945107) is trans-(1R,2R)-2-[(2-methoxyphenyl)methylcarbamoyl]cyclohexane-1-carboxylate.
What is the SMILES notation for trans-(1R,2R)-2-[(2-methoxyphenyl)methylcarbamoyl]cyclohexane-1-carboxylate?
The canonical SMILES for trans-(1R,2R)-2-[(2-methoxyphenyl)methylcarbamoyl]cyclohexane-1-carboxylate is COc1ccccc1CNC(=O)[C@@H]1CCCC[C@H]1C(=O)[O-].
What is the InChIKey of trans-(1R,2R)-2-[(2-methoxyphenyl)methylcarbamoyl]cyclohexane-1-carboxylate?
The InChIKey is IJVLENARSSQFSI-CHWSQXEVSA-M. The full InChI is InChI=1S/C16H21NO4/c1-21-14-9-5-2-6-11(14)10-17-15(18)12-7-3-4-8-13(12)16(19)20/h2,5-6,9,12-13H,3-4,7-8,10H2,1H3,(H,17,18)(H,19,20)/p-1/t12-,13-/m1/s1.
What are the key properties of trans-(1R,2R)-2-[(2-methoxyphenyl)methylcarbamoyl]cyclohexane-1-carboxylate?
trans-(1R,2R)-2-[(2-methoxyphenyl)methylcarbamoyl]cyclohexane-1-carboxylate has a molecular weight of 290.34 g/mol, XLogP of 0.87, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-[(2-methoxyphenyl)methylcarbamoyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 6945107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).