(1R,6R)-6-[[2,5-bis(methoxycarbonyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid

C18H19NO7 — CID 1294511

IUPAC(1R,6R)-6-[[2,5-bis(methoxycarbonyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCOC(=O)c1ccc(C(=O)OC)c(NC(=O)[C@@H]2CC=CC[C@H]2C(=O)O)c1
InChIInChI=1S/C18H19NO7/c1-25-17(23)10-7-8-13(18(24)26-2)14(9-10)19-15(20)11-5-3-4-6-12(11)16(21)22/h3-4,7-9,11-12H,5-6H2,1-2H3,(H,19,20)(H,21,22)/t11-,12-/m1/s1
InChIKeyMDSYQNATYFLSAC-VXGBXAGGSA-N
MW361.35 g/mol
LogP1.87
Rot. Bonds5

About (1R,6R)-6-[[2,5-bis(methoxycarbonyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid

(1R,6R)-6-[[2,5-bis(methoxycarbonyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 1294511) has the molecular formula C18H19NO7 and a molecular weight of 361.35 g/mol. Its IUPAC name is (1R,6R)-6-[[2,5-bis(methoxycarbonyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1R,6R)-6-[[2,5-bis(methoxycarbonyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID1294511
Molecular FormulaC18H19NO7
Molecular Weight361.35 g/mol
Exact Mass361.12
IUPAC Name(1R,6R)-6-[[2,5-bis(methoxycarbonyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCOC(=O)c1ccc(C(=O)OC)c(NC(=O)[C@@H]2CC=CC[C@H]2C(=O)O)c1
InChIInChI=1S/C18H19NO7/c1-25-17(23)10-7-8-13(18(24)26-2)14(9-10)19-15(20)11-5-3-4-6-12(11)16(21)22/h3-4,7-9,11-12H,5-6H2,1-2H3,(H,19,20)(H,21,22)/t11-,12-/m1/s1
InChIKeyMDSYQNATYFLSAC-VXGBXAGGSA-N
XLogP1.87
TPSA119.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.35
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

dimethyl 2-[[(1R,2S)-2-phenylcyclopropanecarbonyl]amino]benzene-1,4-dicarboxylate
CID 1010270
(1R,6S)-6-[(4-methoxycarbonylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 869307
6-[(3-methoxycarbonyl-2-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 42950232
3-[[(1S,6S)-6-carboxycyclohex-3-ene-1-carbonyl]amino]-4-methylbenzoic acid
CID 747110
2-[(5-fluoro-2-methoxycarbonylphenyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 60941976
(1R,6S)-6-[(3-methoxycarbonyl-5-methylthiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 831653
6-[(2-methoxy-4-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 60934329
6-[(2-acetylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 45330903
(1R,6R)-6-[(2,5-dimethylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 690367
methyl 4-[[6-[(4-hydroxyphenyl)carbamoyl]cyclohex-3-ene-1-carbonyl]amino]benzoate
CID 18873799
2-acetamido-4-methoxycarbonylbenzoic acid
CID 131862461
2-[[(1S,6R)-6-carboxycyclohex-3-ene-1-carbonyl]amino]benzoic acid
CID 747081

Frequently Asked Questions

What is the IUPAC name of (1R,6R)-6-[[2,5-bis(methoxycarbonyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (1R,6R)-6-[[2,5-bis(methoxycarbonyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid (CID 1294511) is (1R,6R)-6-[[2,5-bis(methoxycarbonyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (1R,6R)-6-[[2,5-bis(methoxycarbonyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (1R,6R)-6-[[2,5-bis(methoxycarbonyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid is COC(=O)c1ccc(C(=O)OC)c(NC(=O)[C@@H]2CC=CC[C@H]2C(=O)O)c1.
What is the InChIKey of (1R,6R)-6-[[2,5-bis(methoxycarbonyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is MDSYQNATYFLSAC-VXGBXAGGSA-N. The full InChI is InChI=1S/C18H19NO7/c1-25-17(23)10-7-8-13(18(24)26-2)14(9-10)19-15(20)11-5-3-4-6-12(11)16(21)22/h3-4,7-9,11-12H,5-6H2,1-2H3,(H,19,20)(H,21,22)/t11-,12-/m1/s1.
What are the key properties of (1R,6R)-6-[[2,5-bis(methoxycarbonyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
(1R,6R)-6-[[2,5-bis(methoxycarbonyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 361.35 g/mol, XLogP of 1.87, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6R)-6-[[2,5-bis(methoxycarbonyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 1294511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).