cis-(1S,2R)-2-[[3,5-bis(methoxycarbonyl)phenyl]carbamoyl]cyclohexane-1-carboxylate

C18H20NO7- — CID 7405183

IUPACcis-(1S,2R)-2-[[3,5-bis(methoxycarbonyl)phenyl]carbamoyl]cyclohexane-1-carboxylate
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)/p-1/t13-,14+/m1/s1
InChIKeyPFHDZKMDHUVIMA-KGLIPLIRSA-M
MW362.36 g/mol
LogP0.75
Rot. Bonds5

About cis-(1S,2R)-2-[[3,5-bis(methoxycarbonyl)phenyl]carbamoyl]cyclohexane-1-carboxylate

cis-(1S,2R)-2-[[3,5-bis(methoxycarbonyl)phenyl]carbamoyl]cyclohexane-1-carboxylate (PubChem CID 7405183) has the molecular formula C18H20NO7- and a molecular weight of 362.36 g/mol. Its IUPAC name is cis-(1S,2R)-2-[[3,5-bis(methoxycarbonyl)phenyl]carbamoyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namecis-(1S,2R)-2-[[3,5-bis(methoxycarbonyl)phenyl]carbamoyl]cyclohexane-1-carboxylate
PubChem CID7405183
Molecular FormulaC18H20NO7-
Molecular Weight362.36 g/mol
Exact Mass362.12
IUPAC Namecis-(1S,2R)-2-[[3,5-bis(methoxycarbonyl)phenyl]carbamoyl]cyclohexane-1-carboxylate
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)/p-1/t13-,14+/m1/s1
InChIKeyPFHDZKMDHUVIMA-KGLIPLIRSA-M
XLogP0.75
TPSA121.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.36
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

trans-(1S,2S)-2-[[3,5-bis(methoxycarbonyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 991046
sodium cis-(1R,2S)-2-[(3,5-dichlorophenyl)carbamoyl]cyclohexane-1-carboxylate
CID 56972207
cis-(1R,2S)-2-[(4-ethoxycarbonylphenyl)carbamoyl]cyclohexane-1-carboxylate
CID 6939063
4-[[(1R,2R)-2-carboxylatocyclohexanecarbonyl]amino]benzoate
CID 6944194
dimethyl 5-(piperidine-2-carbonylamino)benzene-1,3-dicarboxylate;hydrochloride
CID 119263110
cis-(1S,2R)-2-[[4-[(3-methoxybenzoyl)amino]phenyl]carbamoyl]cyclohexane-1-carboxylate
CID 6979942
methyl 3-[(2-aminocyclohexanecarbonyl)amino]benzoate
CID 64823451
trans-(1R,2R)-2-[(4-iodophenyl)carbamoyl]cyclohexane-1-carboxylate
CID 7312282
dimethyl 5-[(2-cyclohexylacetyl)amino]benzene-1,3-dicarboxylate
CID 46798654
2-[[4-(4-methylphenoxy)phenyl]carbamoyl]cyclohexane-1-carboxylate
CID 4990951
trans-(1S,2S)-2-[(3-fluoro-4-methylphenyl)carbamoyl]cyclohexane-1-carboxylate
CID 6978659
dimethyl 5-acetamidobenzene-1,3-dicarboxylate
CID 610627

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-2-[[3,5-bis(methoxycarbonyl)phenyl]carbamoyl]cyclohexane-1-carboxylate?
The IUPAC name of cis-(1S,2R)-2-[[3,5-bis(methoxycarbonyl)phenyl]carbamoyl]cyclohexane-1-carboxylate (CID 7405183) is cis-(1S,2R)-2-[[3,5-bis(methoxycarbonyl)phenyl]carbamoyl]cyclohexane-1-carboxylate.
What is the SMILES notation for cis-(1S,2R)-2-[[3,5-bis(methoxycarbonyl)phenyl]carbamoyl]cyclohexane-1-carboxylate?
The canonical SMILES for cis-(1S,2R)-2-[[3,5-bis(methoxycarbonyl)phenyl]carbamoyl]cyclohexane-1-carboxylate is COC(=O)c1cc(NC(=O)[C@@H]2CCCC[C@@H]2C(=O)[O-])cc(C(=O)OC)c1.
What is the InChIKey of cis-(1S,2R)-2-[[3,5-bis(methoxycarbonyl)phenyl]carbamoyl]cyclohexane-1-carboxylate?
The InChIKey is PFHDZKMDHUVIMA-KGLIPLIRSA-M. 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)/p-1/t13-,14+/m1/s1.
What are the key properties of cis-(1S,2R)-2-[[3,5-bis(methoxycarbonyl)phenyl]carbamoyl]cyclohexane-1-carboxylate?
cis-(1S,2R)-2-[[3,5-bis(methoxycarbonyl)phenyl]carbamoyl]cyclohexane-1-carboxylate has a molecular weight of 362.36 g/mol, XLogP of 0.75, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-2-[[3,5-bis(methoxycarbonyl)phenyl]carbamoyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 7405183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).