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

C19H19NO3 — CID 100821052

IUPAC(1S,2R,3S,4S)-3-(naphthalen-2-ylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=C(O)[C@@H]1[C@H]2CC[C@@H](C2)[C@@H]1C(=O)Nc1ccc2ccccc2c1
InChIInChI=1S/C19H19NO3/c21-18(16-13-5-6-14(9-13)17(16)19(22)23)20-15-8-7-11-3-1-2-4-12(11)10-15/h1-4,7-8,10,13-14,16-17H,5-6,9H2,(H,20,21)(H,22,23)/t13-,14-,16-,17+/m0/s1
InChIKeyGIDIEUDYRSCPEQ-NXNVCVFFSA-N
MW309.37 g/mol
LogP3.53
Rot. Bonds3

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

(1S,2R,3S,4S)-3-(naphthalen-2-ylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 100821052) has the molecular formula C19H19NO3 and a molecular weight of 309.37 g/mol. Its IUPAC name is (1S,2R,3S,4S)-3-(naphthalen-2-ylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(1S,2R,3S,4S)-3-(naphthalen-2-ylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID100821052
Molecular FormulaC19H19NO3
Molecular Weight309.37 g/mol
Exact Mass309.14
IUPAC Name(1S,2R,3S,4S)-3-(naphthalen-2-ylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=C(O)[C@@H]1[C@H]2CC[C@@H](C2)[C@@H]1C(=O)Nc1ccc2ccccc2c1
InChIInChI=1S/C19H19NO3/c21-18(16-13-5-6-14(9-13)17(16)19(22)23)20-15-8-7-11-3-1-2-4-12(11)10-15/h1-4,7-8,10,13-14,16-17H,5-6,9H2,(H,20,21)(H,22,23)/t13-,14-,16-,17+/m0/s1
InChIKeyGIDIEUDYRSCPEQ-NXNVCVFFSA-N
XLogP3.53
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(1S,2S,3S,4R)-3-(phenylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylic acid
CID 1216637
(1R,2S,3S,4R)-3-(naphthalen-2-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 18555464
3-(naphthalen-2-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 3097308
(1R,2S,3R,4S)-3-(naphthalen-2-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 11905228
3-[(4-carboxyphenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 2883101
3-[(3-chlorophenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 17386945
(1S,2R,3S,4S)-3-[(3-methoxyphenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 51021594
(2R,3S)-3-(phenylcarbamoyl)bicyclo[2.2.2]octane-2-carboxylic acid
CID 1400202
(1S,2S,3S,4S)-3-(2,3-dihydro-1H-inden-5-ylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylic acid
CID 124553066
(1S,2S,3R,4R)-3-[(3-chloro-4-methylphenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 110190846
(1R,2S,3S,4S)-3-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylic acid
CID 27510989
(1S,2S,3R,4S)-3-[[3-(trifluoromethyl)phenyl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 18557826

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S,4S)-3-(naphthalen-2-ylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of (1S,2R,3S,4S)-3-(naphthalen-2-ylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylic acid (CID 100821052) is (1S,2R,3S,4S)-3-(naphthalen-2-ylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for (1S,2R,3S,4S)-3-(naphthalen-2-ylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for (1S,2R,3S,4S)-3-(naphthalen-2-ylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylic acid is O=C(O)[C@@H]1[C@H]2CC[C@@H](C2)[C@@H]1C(=O)Nc1ccc2ccccc2c1.
What is the InChIKey of (1S,2R,3S,4S)-3-(naphthalen-2-ylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is GIDIEUDYRSCPEQ-NXNVCVFFSA-N. The full InChI is InChI=1S/C19H19NO3/c21-18(16-13-5-6-14(9-13)17(16)19(22)23)20-15-8-7-11-3-1-2-4-12(11)10-15/h1-4,7-8,10,13-14,16-17H,5-6,9H2,(H,20,21)(H,22,23)/t13-,14-,16-,17+/m0/s1.
What are the key properties of (1S,2R,3S,4S)-3-(naphthalen-2-ylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylic acid?
(1S,2R,3S,4S)-3-(naphthalen-2-ylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 309.37 g/mol, XLogP of 3.53, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3S,4S)-3-(naphthalen-2-ylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 100821052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).