(1R,2S,3R,4S)-3-[(3,4,5-trimethoxyphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C18H21NO6 — CID 11922472

IUPAC(1R,2S,3R,4S)-3-[(3,4,5-trimethoxyphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCOc1cc(NC(=O)[C@H]2[C@@H](C(=O)O)[C@H]3C=C[C@@H]2C3)cc(OC)c1OC
InChIInChI=1S/C18H21NO6/c1-23-12-7-11(8-13(24-2)16(12)25-3)19-17(20)14-9-4-5-10(6-9)15(14)18(21)22/h4-5,7-10,14-15H,6H2,1-3H3,(H,19,20)(H,21,22)/t9-,10+,14-,15+/m1/s1
InChIKeyCMUKORLYHCNPIU-MMDVMMEASA-N
MW347.37 g/mol
LogP2.17
Rot. Bonds6

About (1R,2S,3R,4S)-3-[(3,4,5-trimethoxyphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

(1R,2S,3R,4S)-3-[(3,4,5-trimethoxyphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 11922472) has the molecular formula C18H21NO6 and a molecular weight of 347.37 g/mol. Its IUPAC name is (1R,2S,3R,4S)-3-[(3,4,5-trimethoxyphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2S,3R,4S)-3-[(3,4,5-trimethoxyphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID11922472
Molecular FormulaC18H21NO6
Molecular Weight347.37 g/mol
Exact Mass347.14
IUPAC Name(1R,2S,3R,4S)-3-[(3,4,5-trimethoxyphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCOc1cc(NC(=O)[C@H]2[C@@H](C(=O)O)[C@H]3C=C[C@@H]2C3)cc(OC)c1OC
InChIInChI=1S/C18H21NO6/c1-23-12-7-11(8-13(24-2)16(12)25-3)19-17(20)14-9-4-5-10(6-9)15(14)18(21)22/h4-5,7-10,14-15H,6H2,1-3H3,(H,19,20)(H,21,22)/t9-,10+,14-,15+/m1/s1
InChIKeyCMUKORLYHCNPIU-MMDVMMEASA-N
XLogP2.17
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(1R,2S,3S,4S)-3-[(3,4,5-trimethoxyphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11922473
(1R,2S,3R,4R)-3-[(3,4,5-trimethoxyphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 18557923
3-[(3,4,5-trimethoxyphenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 17379015
(1R,2S,3R,4R)-3-[[[4-[(3,4,5-trimethoxybenzoyl)amino]benzoyl]amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 126388202
3-[(2,4-dimethoxyphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 2933422
(1R,2S,3R,4R)-3-[(5-chloro-2,4-dimethoxyphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98336496
(1R,2S,3S,4S)-3-[(2-methoxyphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 727817
3-[[3-(methoxycarbonylamino)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 167827345
3-[[3-methoxy-4-(2-oxopyrrolidin-1-yl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 42950225
(1R,2R,3S,4R)-3-[[4-methoxy-3-(2-oxopyrrolidin-1-yl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124817922
(1R,2S,3R,4R)-3-[(5-tert-butyl-2-methoxyphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98115642
(1R,2R,3S,4R)-3-[[3,5-bis(ethoxycarbonyl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124713541

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,4S)-3-[(3,4,5-trimethoxyphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of (1R,2S,3R,4S)-3-[(3,4,5-trimethoxyphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 11922472) is (1R,2S,3R,4S)-3-[(3,4,5-trimethoxyphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for (1R,2S,3R,4S)-3-[(3,4,5-trimethoxyphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for (1R,2S,3R,4S)-3-[(3,4,5-trimethoxyphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is COc1cc(NC(=O)[C@H]2[C@@H](C(=O)O)[C@H]3C=C[C@@H]2C3)cc(OC)c1OC.
What is the InChIKey of (1R,2S,3R,4S)-3-[(3,4,5-trimethoxyphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is CMUKORLYHCNPIU-MMDVMMEASA-N. The full InChI is InChI=1S/C18H21NO6/c1-23-12-7-11(8-13(24-2)16(12)25-3)19-17(20)14-9-4-5-10(6-9)15(14)18(21)22/h4-5,7-10,14-15H,6H2,1-3H3,(H,19,20)(H,21,22)/t9-,10+,14-,15+/m1/s1.
What are the key properties of (1R,2S,3R,4S)-3-[(3,4,5-trimethoxyphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
(1R,2S,3R,4S)-3-[(3,4,5-trimethoxyphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 347.37 g/mol, XLogP of 2.17, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,4S)-3-[(3,4,5-trimethoxyphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 11922472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).