(1S,2S,3S,4S)-3-[(5-methoxycarbonyl-2-methylphenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid

C18H21NO5 — CID 98210206

IUPAC(1S,2S,3S,4S)-3-[(5-methoxycarbonyl-2-methylphenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCOC(=O)c1ccc(C)c(NC(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@@H]2C(=O)O)c1
InChIInChI=1S/C18H21NO5/c1-9-3-4-12(18(23)24-2)8-13(9)19-16(20)14-10-5-6-11(7-10)15(14)17(21)22/h3-4,8,10-11,14-15H,5-7H2,1-2H3,(H,19,20)(H,21,22)/t10-,11-,14-,15-/m0/s1
InChIKeyQTXKORKAACQFAH-GVARAGBVSA-N
MW331.37 g/mol
LogP2.47
Rot. Bonds4

About (1S,2S,3S,4S)-3-[(5-methoxycarbonyl-2-methylphenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid

(1S,2S,3S,4S)-3-[(5-methoxycarbonyl-2-methylphenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 98210206) has the molecular formula C18H21NO5 and a molecular weight of 331.37 g/mol. Its IUPAC name is (1S,2S,3S,4S)-3-[(5-methoxycarbonyl-2-methylphenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(1S,2S,3S,4S)-3-[(5-methoxycarbonyl-2-methylphenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID98210206
Molecular FormulaC18H21NO5
Molecular Weight331.37 g/mol
Exact Mass331.14
IUPAC Name(1S,2S,3S,4S)-3-[(5-methoxycarbonyl-2-methylphenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCOC(=O)c1ccc(C)c(NC(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@@H]2C(=O)O)c1
InChIInChI=1S/C18H21NO5/c1-9-3-4-12(18(23)24-2)8-13(9)19-16(20)14-10-5-6-11(7-10)15(14)17(21)22/h3-4,8,10-11,14-15H,5-7H2,1-2H3,(H,19,20)(H,21,22)/t10-,11-,14-,15-/m0/s1
InChIKeyQTXKORKAACQFAH-GVARAGBVSA-N
XLogP2.47
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1S,2S,3S,4S)-3-[(5-methoxycarbonyl-2-methylphenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid with MolForge

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Related Compounds

(1S,2R,3S,4S)-3-[(4-methoxycarbonylphenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 51012369
methyl 3-[[(1S,2S,4S)-bicyclo[2.2.1]heptane-2-carbonyl]amino]-4-methylbenzoate
CID 98434592
(1S,2R,3R,4S)-3-[(2-methylphenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 124581479
(1S,2R,3S,4S)-3-[(2-methoxycarbonylphenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 124581474
3-[(2-methoxycarbonylthiophen-3-yl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 17379076
(1S,2S,3S,4S)-3-[(4-fluoro-2-methylphenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 18558014
(1S,2S,3S,4S)-3-[(2,4-dimethoxyphenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 6593087
methyl 4-methyl-3-[[(2S,4S)-2-methylpiperidine-4-carbonyl]amino]benzoate;hydrochloride
CID 120616964
methyl 3-[[(1S)-2,2-dichlorocyclopropanecarbonyl]amino]-4-methylbenzoate
CID 7920453
(1S,2S,3S,4R)-3-[(2-methoxyphenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 40636116
(1S,2S,3R,4S)-3-[(3-methoxycarbonyl-5-methylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 98296713
(1S,2S,3R,4R)-3-[(3-chloro-4-methylphenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 110190846

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3S,4S)-3-[(5-methoxycarbonyl-2-methylphenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of (1S,2S,3S,4S)-3-[(5-methoxycarbonyl-2-methylphenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid (CID 98210206) is (1S,2S,3S,4S)-3-[(5-methoxycarbonyl-2-methylphenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for (1S,2S,3S,4S)-3-[(5-methoxycarbonyl-2-methylphenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for (1S,2S,3S,4S)-3-[(5-methoxycarbonyl-2-methylphenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid is COC(=O)c1ccc(C)c(NC(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@@H]2C(=O)O)c1.
What is the InChIKey of (1S,2S,3S,4S)-3-[(5-methoxycarbonyl-2-methylphenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is QTXKORKAACQFAH-GVARAGBVSA-N. The full InChI is InChI=1S/C18H21NO5/c1-9-3-4-12(18(23)24-2)8-13(9)19-16(20)14-10-5-6-11(7-10)15(14)17(21)22/h3-4,8,10-11,14-15H,5-7H2,1-2H3,(H,19,20)(H,21,22)/t10-,11-,14-,15-/m0/s1.
What are the key properties of (1S,2S,3S,4S)-3-[(5-methoxycarbonyl-2-methylphenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
(1S,2S,3S,4S)-3-[(5-methoxycarbonyl-2-methylphenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 331.37 g/mol, XLogP of 2.47, 4 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-[(5-methoxycarbonyl-2-methylphenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 98210206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).