(1S,2S,3S,4S)-3-[(2,4-dimethoxyphenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid

C17H21NO5 — CID 6593087

IUPAC(1S,2S,3S,4S)-3-[(2,4-dimethoxyphenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCOc1ccc(NC(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@@H]2C(=O)O)c(OC)c1
InChIInChI=1S/C17H21NO5/c1-22-11-5-6-12(13(8-11)23-2)18-16(19)14-9-3-4-10(7-9)15(14)17(20)21/h5-6,8-10,14-15H,3-4,7H2,1-2H3,(H,18,19)(H,20,21)/t9-,10-,14-,15-/m0/s1
InChIKeyIWHIYJSPCDXHFO-CHPZLBCBSA-N
MW319.36 g/mol
LogP2.39
Rot. Bonds5

About (1S,2S,3S,4S)-3-[(2,4-dimethoxyphenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid

(1S,2S,3S,4S)-3-[(2,4-dimethoxyphenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 6593087) has the molecular formula C17H21NO5 and a molecular weight of 319.36 g/mol. Its IUPAC name is (1S,2S,3S,4S)-3-[(2,4-dimethoxyphenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(1S,2S,3S,4S)-3-[(2,4-dimethoxyphenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID6593087
Molecular FormulaC17H21NO5
Molecular Weight319.36 g/mol
Exact Mass319.14
IUPAC Name(1S,2S,3S,4S)-3-[(2,4-dimethoxyphenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCOc1ccc(NC(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@@H]2C(=O)O)c(OC)c1
InChIInChI=1S/C17H21NO5/c1-22-11-5-6-12(13(8-11)23-2)18-16(19)14-9-3-4-10(7-9)15(14)17(20)21/h5-6,8-10,14-15H,3-4,7H2,1-2H3,(H,18,19)(H,20,21)/t9-,10-,14-,15-/m0/s1
InChIKeyIWHIYJSPCDXHFO-CHPZLBCBSA-N
XLogP2.39
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1S,2S,3S,4S)-3-[(2,4-dimethoxyphenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid with MolForge

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Related Compounds

(1S,2S,3S,4R)-3-[(2-methoxyphenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 40636116
3-[(2,4-dimethoxyphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 2933422
(1S,2S,4R,5S,6R,7R)-7-[(2,4-dimethoxyphenyl)carbamoyl]tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid
CID 124719474
(1S,2R,3S,4S)-3-[(3-methoxyphenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 51021594
3-[(3,4,5-trimethoxyphenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 17379015
6-[(2,4-dimethoxyphenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
CID 17379150
(1S,2S,3S,4S)-3-[(5-methoxycarbonyl-2-methylphenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 98210206
3-[(2-methoxycarbonylthiophen-3-yl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 17379076
N-(2,4-dimethoxyphenyl)-2,2-dimethylpropanamide
CID 3713993
(1S,2S,3S,4S)-3-[(4-fluoro-2-methylphenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 18558014
(1S,2R,3S,4S)-3-[(2-methoxycarbonylphenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 124581474
(1S,2R,3R,4S)-3-[(4-chloro-2-fluorophenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 124723119

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3S,4S)-3-[(2,4-dimethoxyphenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of (1S,2S,3S,4S)-3-[(2,4-dimethoxyphenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid (CID 6593087) is (1S,2S,3S,4S)-3-[(2,4-dimethoxyphenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for (1S,2S,3S,4S)-3-[(2,4-dimethoxyphenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for (1S,2S,3S,4S)-3-[(2,4-dimethoxyphenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid is COc1ccc(NC(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@@H]2C(=O)O)c(OC)c1.
What is the InChIKey of (1S,2S,3S,4S)-3-[(2,4-dimethoxyphenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is IWHIYJSPCDXHFO-CHPZLBCBSA-N. The full InChI is InChI=1S/C17H21NO5/c1-22-11-5-6-12(13(8-11)23-2)18-16(19)14-9-3-4-10(7-9)15(14)17(20)21/h5-6,8-10,14-15H,3-4,7H2,1-2H3,(H,18,19)(H,20,21)/t9-,10-,14-,15-/m0/s1.
What are the key properties of (1S,2S,3S,4S)-3-[(2,4-dimethoxyphenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
(1S,2S,3S,4S)-3-[(2,4-dimethoxyphenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 319.36 g/mol, XLogP of 2.39, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3S,4S)-3-[(2,4-dimethoxyphenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 6593087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).