trans-(1S,2S)-2-[[3,5-bis(methoxycarbonyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid

C18H21NO7 — CID 991046

IUPACtrans-(1S,2S)-2-[[3,5-bis(methoxycarbonyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
SMILESCOC(=O)c1cc(NC(=O)[C@H]2CCCC[C@@H]2C(=O)O)cc(C(=O)OC)c1
InChIInChI=1S/C18H21NO7/c1-25-17(23)10-7-11(18(24)26-2)9-12(8-10)19-15(20)13-5-3-4-6-14(13)16(21)22/h7-9,13-14H,3-6H2,1-2H3,(H,19,20)(H,21,22)/t13-,14-/m0/s1
InChIKeyPFHDZKMDHUVIMA-KBPBESRZSA-N
MW363.37 g/mol
LogP2.09
Rot. Bonds5

About trans-(1S,2S)-2-[[3,5-bis(methoxycarbonyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid

trans-(1S,2S)-2-[[3,5-bis(methoxycarbonyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 991046) has the molecular formula C18H21NO7 and a molecular weight of 363.37 g/mol. Its IUPAC name is trans-(1S,2S)-2-[[3,5-bis(methoxycarbonyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,2S)-2-[[3,5-bis(methoxycarbonyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
PubChem CID991046
Molecular FormulaC18H21NO7
Molecular Weight363.37 g/mol
Exact Mass363.13
IUPAC Nametrans-(1S,2S)-2-[[3,5-bis(methoxycarbonyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
SMILESCOC(=O)c1cc(NC(=O)[C@H]2CCCC[C@@H]2C(=O)O)cc(C(=O)OC)c1
InChIInChI=1S/C18H21NO7/c1-25-17(23)10-7-11(18(24)26-2)9-12(8-10)19-15(20)13-5-3-4-6-14(13)16(21)22/h7-9,13-14H,3-6H2,1-2H3,(H,19,20)(H,21,22)/t13-,14-/m0/s1
InChIKeyPFHDZKMDHUVIMA-KBPBESRZSA-N
XLogP2.09
TPSA119.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.37
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

cis-(1S,2R)-2-[[3,5-bis(methoxycarbonyl)phenyl]carbamoyl]cyclohexane-1-carboxylate
CID 7405183
trans-(1S,2S)-2-[(3,5-dichlorophenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 888025
trans-(1S,2S)-2-[(4-methoxyphenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 774391
3-[[(1R,2R)-2-carboxycyclohexanecarbonyl]amino]benzoic acid
CID 761879
2-[(3,5-dichlorophenyl)carbamoyl]cyclopentane-1-carboxylic acid
CID 75115965
dimethyl 5-(piperidine-2-carbonylamino)benzene-1,3-dicarboxylate;hydrochloride
CID 119263110
2-[(4-bromo-3,5-dimethylphenyl)carbamoyl]cyclopentane-1-carboxylic acid
CID 107571596
trans-(1S,2S)-2-(phenylcarbamoyl)cyclohexane-1-carboxylic acid
CID 41097609
trans-(1S,2S)-2-[(3-acetamidophenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 792081
cis-(1R,2S)-2-[(4-ethylphenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 853832
methyl 3-[(2-aminocyclohexanecarbonyl)amino]benzoate
CID 64823451
2-[(3-fluoro-4-methoxyphenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 43529188

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-[[3,5-bis(methoxycarbonyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of trans-(1S,2S)-2-[[3,5-bis(methoxycarbonyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid (CID 991046) is trans-(1S,2S)-2-[[3,5-bis(methoxycarbonyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,2S)-2-[[3,5-bis(methoxycarbonyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for trans-(1S,2S)-2-[[3,5-bis(methoxycarbonyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid is COC(=O)c1cc(NC(=O)[C@H]2CCCC[C@@H]2C(=O)O)cc(C(=O)OC)c1.
What is the InChIKey of trans-(1S,2S)-2-[[3,5-bis(methoxycarbonyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid?
The InChIKey is PFHDZKMDHUVIMA-KBPBESRZSA-N. The full InChI is InChI=1S/C18H21NO7/c1-25-17(23)10-7-11(18(24)26-2)9-12(8-10)19-15(20)13-5-3-4-6-14(13)16(21)22/h7-9,13-14H,3-6H2,1-2H3,(H,19,20)(H,21,22)/t13-,14-/m0/s1.
What are the key properties of trans-(1S,2S)-2-[[3,5-bis(methoxycarbonyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid?
trans-(1S,2S)-2-[[3,5-bis(methoxycarbonyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 363.37 g/mol, XLogP of 2.09, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-[[3,5-bis(methoxycarbonyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 991046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).