(1S,2S,3S,4S)-3-(2,3-dihydro-1H-inden-5-ylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylic acid

C18H21NO3 — CID 124553066

IUPAC(1S,2S,3S,4S)-3-(2,3-dihydro-1H-inden-5-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)Nc1ccc2c(c1)CCC2
InChIInChI=1S/C18H21NO3/c20-17(15-12-4-5-13(8-12)16(15)18(21)22)19-14-7-6-10-2-1-3-11(10)9-14/h6-7,9,12-13,15-16H,1-5,8H2,(H,19,20)(H,21,22)/t12-,13-,15-,16-/m0/s1
InChIKeyAPIQRZWCWHUZCD-SDADXPQNSA-N
MW299.37 g/mol
LogP2.86
Rot. Bonds3

About (1S,2S,3S,4S)-3-(2,3-dihydro-1H-inden-5-ylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylic acid

(1S,2S,3S,4S)-3-(2,3-dihydro-1H-inden-5-ylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 124553066) has the molecular formula C18H21NO3 and a molecular weight of 299.37 g/mol. Its IUPAC name is (1S,2S,3S,4S)-3-(2,3-dihydro-1H-inden-5-ylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(1S,2S,3S,4S)-3-(2,3-dihydro-1H-inden-5-ylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID124553066
Molecular FormulaC18H21NO3
Molecular Weight299.37 g/mol
Exact Mass299.15
IUPAC Name(1S,2S,3S,4S)-3-(2,3-dihydro-1H-inden-5-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)Nc1ccc2c(c1)CCC2
InChIInChI=1S/C18H21NO3/c20-17(15-12-4-5-13(8-12)16(15)18(21)22)19-14-7-6-10-2-1-3-11(10)9-14/h6-7,9,12-13,15-16H,1-5,8H2,(H,19,20)(H,21,22)/t12-,13-,15-,16-/m0/s1
InChIKeyAPIQRZWCWHUZCD-SDADXPQNSA-N
XLogP2.86
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(1S,2S,4S,5R,6S,7S)-7-(2,3-dihydro-1H-inden-5-ylcarbamoyl)tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid
CID 98269795
3-[(4-carboxyphenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 2883101
(1S,2R,3R,4S)-3-(2,3-dihydro-1H-inden-5-ylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98140554
(1S,2R,3S,4S)-3-(naphthalen-2-ylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylic acid
CID 100821052
(1S,2S,3S,4R)-3-(phenylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylic acid
CID 1216637
(1S,2S,3R,4S)-3-[(3-fluoro-4-methylphenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 18557724
(1S,2S,3R,4S)-3-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylic acid
CID 98293033
(1S,2S,3S,4R)-3-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylic acid
CID 51418234
(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,4R)-3-[(3-chloro-4-methylphenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 110190846
3-[(3-chlorophenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 17386945
2-N-(2,3-dihydro-1H-inden-5-yl)cyclobutane-1,2-dicarboxamide
CID 122134376

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3S,4S)-3-(2,3-dihydro-1H-inden-5-ylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of (1S,2S,3S,4S)-3-(2,3-dihydro-1H-inden-5-ylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylic acid (CID 124553066) is (1S,2S,3S,4S)-3-(2,3-dihydro-1H-inden-5-ylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for (1S,2S,3S,4S)-3-(2,3-dihydro-1H-inden-5-ylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for (1S,2S,3S,4S)-3-(2,3-dihydro-1H-inden-5-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)Nc1ccc2c(c1)CCC2.
What is the InChIKey of (1S,2S,3S,4S)-3-(2,3-dihydro-1H-inden-5-ylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is APIQRZWCWHUZCD-SDADXPQNSA-N. The full InChI is InChI=1S/C18H21NO3/c20-17(15-12-4-5-13(8-12)16(15)18(21)22)19-14-7-6-10-2-1-3-11(10)9-14/h6-7,9,12-13,15-16H,1-5,8H2,(H,19,20)(H,21,22)/t12-,13-,15-,16-/m0/s1.
What are the key properties of (1S,2S,3S,4S)-3-(2,3-dihydro-1H-inden-5-ylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylic acid?
(1S,2S,3S,4S)-3-(2,3-dihydro-1H-inden-5-ylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 299.37 g/mol, XLogP of 2.86, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3S,4S)-3-(2,3-dihydro-1H-inden-5-ylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 124553066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).