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

C16H19NO4 — CID 40636116

IUPAC(1S,2S,3S,4R)-3-[(2-methoxyphenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCOc1ccccc1NC(=O)[C@H]1[C@@H]2CC[C@@H](C2)[C@@H]1C(=O)O
InChIInChI=1S/C16H19NO4/c1-21-12-5-3-2-4-11(12)17-15(18)13-9-6-7-10(8-9)14(13)16(19)20/h2-5,9-10,13-14H,6-8H2,1H3,(H,17,18)(H,19,20)/t9-,10+,13+,14+/m1/s1
InChIKeyYOSJNPWFOUPEQP-OAACRXHESA-N
MW289.33 g/mol
LogP2.38
Rot. Bonds4

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

(1S,2S,3S,4R)-3-[(2-methoxyphenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 40636116) has the molecular formula C16H19NO4 and a molecular weight of 289.33 g/mol. Its IUPAC name is (1S,2S,3S,4R)-3-[(2-methoxyphenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(1S,2S,3S,4R)-3-[(2-methoxyphenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID40636116
Molecular FormulaC16H19NO4
Molecular Weight289.33 g/mol
Exact Mass289.13
IUPAC Name(1S,2S,3S,4R)-3-[(2-methoxyphenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCOc1ccccc1NC(=O)[C@H]1[C@@H]2CC[C@@H](C2)[C@@H]1C(=O)O
InChIInChI=1S/C16H19NO4/c1-21-12-5-3-2-4-11(12)17-15(18)13-9-6-7-10(8-9)14(13)16(19)20/h2-5,9-10,13-14H,6-8H2,1H3,(H,17,18)(H,19,20)/t9-,10+,13+,14+/m1/s1
InChIKeyYOSJNPWFOUPEQP-OAACRXHESA-N
XLogP2.38
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

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Related Compounds

(1R,2R,4R,5R)-N-(2-methoxyphenyl)tricyclo[3.2.1.02,4]octane-3-carboxamide
CID 98052094
(1R,2S,4R,5R)-N-(2-methoxyphenyl)tricyclo[3.2.1.02,4]octane-3-carboxamide
CID 98052092
(1S,2S,3S,4S)-3-[(2,4-dimethoxyphenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 6593087
(1S,2R,3S,4S)-3-[(2-methoxycarbonylphenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 124581474
(1S,2R,3R,4S)-3-[(2-methylphenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 124581479
(1R,2S,3S,4S)-3-[(2-methoxyphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 727817
(1S,2S,3R,4R)-3-[(2-fluorophenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 51398600
3-[(2-fluorophenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 4591687
(1R,2S,3R,4S)-3-[(2-methoxyphenyl)carbamoyl]spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2-carboxylic acid
CID 123153497
(1S,2S,3S,4R)-3-(phenylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylic acid
CID 1216637
(1S,2R,3S,4S)-3-[(3-methoxyphenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 51021594
(1R,2S,3S,4R)-3-[(2-methoxyphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124716341

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3S,4R)-3-[(2-methoxyphenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of (1S,2S,3S,4R)-3-[(2-methoxyphenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid (CID 40636116) is (1S,2S,3S,4R)-3-[(2-methoxyphenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for (1S,2S,3S,4R)-3-[(2-methoxyphenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for (1S,2S,3S,4R)-3-[(2-methoxyphenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid is COc1ccccc1NC(=O)[C@H]1[C@@H]2CC[C@@H](C2)[C@@H]1C(=O)O.
What is the InChIKey of (1S,2S,3S,4R)-3-[(2-methoxyphenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is YOSJNPWFOUPEQP-OAACRXHESA-N. The full InChI is InChI=1S/C16H19NO4/c1-21-12-5-3-2-4-11(12)17-15(18)13-9-6-7-10(8-9)14(13)16(19)20/h2-5,9-10,13-14H,6-8H2,1H3,(H,17,18)(H,19,20)/t9-,10+,13+,14+/m1/s1.
What are the key properties of (1S,2S,3S,4R)-3-[(2-methoxyphenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
(1S,2S,3S,4R)-3-[(2-methoxyphenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 289.33 g/mol, XLogP of 2.38, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3S,4R)-3-[(2-methoxyphenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 40636116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).