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

C20H25NO4 — CID 98115642

IUPAC(1R,2S,3R,4R)-3-[(5-tert-butyl-2-methoxyphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCOc1ccc(C(C)(C)C)cc1NC(=O)[C@H]1[C@@H](C(=O)O)[C@H]2C=C[C@H]1C2
InChIInChI=1S/C20H25NO4/c1-20(2,3)13-7-8-15(25-4)14(10-13)21-18(22)16-11-5-6-12(9-11)17(16)19(23)24/h5-8,10-12,16-17H,9H2,1-4H3,(H,21,22)(H,23,24)/t11-,12-,16+,17-/m0/s1
InChIKeyTVZRUOVCQGOWIY-NQERCMRGSA-N
MW343.42 g/mol
LogP3.45
Rot. Bonds4

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

(1R,2S,3R,4R)-3-[(5-tert-butyl-2-methoxyphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 98115642) has the molecular formula C20H25NO4 and a molecular weight of 343.42 g/mol. Its IUPAC name is (1R,2S,3R,4R)-3-[(5-tert-butyl-2-methoxyphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2S,3R,4R)-3-[(5-tert-butyl-2-methoxyphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID98115642
Molecular FormulaC20H25NO4
Molecular Weight343.42 g/mol
Exact Mass343.18
IUPAC Name(1R,2S,3R,4R)-3-[(5-tert-butyl-2-methoxyphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCOc1ccc(C(C)(C)C)cc1NC(=O)[C@H]1[C@@H](C(=O)O)[C@H]2C=C[C@H]1C2
InChIInChI=1S/C20H25NO4/c1-20(2,3)13-7-8-15(25-4)14(10-13)21-18(22)16-11-5-6-12(9-11)17(16)19(23)24/h5-8,10-12,16-17H,9H2,1-4H3,(H,21,22)(H,23,24)/t11-,12-,16+,17-/m0/s1
InChIKeyTVZRUOVCQGOWIY-NQERCMRGSA-N
XLogP3.45
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.42
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1R,2S,3S,4S)-3-[(2-methoxyphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 727817
(1R,2S,3R,4S)-3-[(2-methoxy-5-nitrophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 11869900
(1R,2S,3R,4R)-3-[(5-chloro-2,4-dimethoxyphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98336496
3-[(2,4-dimethoxyphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 2933422
cis-(1S,2R)-N-(5-tert-butyl-2-methoxyphenyl)-2-methylcyclopropane-1-carboxamide
CID 7028753
(1R,2S,3R,4S)-3-[(3,4,5-trimethoxyphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 11922472
3-[[5-[2-[3-[(3-carboxybicyclo[2.2.1]hept-5-ene-2-carbonyl)amino]-4-hydroxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 59197395
(1R,2S,3S,4R)-3-[(2-methoxy-5-nitrophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 18389197
N-(5-tert-butyl-2-methoxyphenyl)-4-methylpyrrolidine-3-carboxamide
CID 63716109
(1R,2S,3R,4R)-3-[(2,4-dimethylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 18390351
(1R,2R,3S,4R)-3-[(2,4-dimethylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124581110
(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

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,4R)-3-[(5-tert-butyl-2-methoxyphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of (1R,2S,3R,4R)-3-[(5-tert-butyl-2-methoxyphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 98115642) is (1R,2S,3R,4R)-3-[(5-tert-butyl-2-methoxyphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for (1R,2S,3R,4R)-3-[(5-tert-butyl-2-methoxyphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for (1R,2S,3R,4R)-3-[(5-tert-butyl-2-methoxyphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is COc1ccc(C(C)(C)C)cc1NC(=O)[C@H]1[C@@H](C(=O)O)[C@H]2C=C[C@H]1C2.
What is the InChIKey of (1R,2S,3R,4R)-3-[(5-tert-butyl-2-methoxyphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is TVZRUOVCQGOWIY-NQERCMRGSA-N. The full InChI is InChI=1S/C20H25NO4/c1-20(2,3)13-7-8-15(25-4)14(10-13)21-18(22)16-11-5-6-12(9-11)17(16)19(23)24/h5-8,10-12,16-17H,9H2,1-4H3,(H,21,22)(H,23,24)/t11-,12-,16+,17-/m0/s1.
What are the key properties of (1R,2S,3R,4R)-3-[(5-tert-butyl-2-methoxyphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
(1R,2S,3R,4R)-3-[(5-tert-butyl-2-methoxyphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 343.42 g/mol, XLogP of 3.45, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,4R)-3-[(5-tert-butyl-2-methoxyphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 98115642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).