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

C15H17NO3 — CID 1216637

IUPAC(1S,2S,3S,4R)-3-(phenylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=C(O)[C@H]1[C@H]2CC[C@H](C2)[C@@H]1C(=O)Nc1ccccc1
InChIInChI=1S/C15H17NO3/c17-14(16-11-4-2-1-3-5-11)12-9-6-7-10(8-9)13(12)15(18)19/h1-5,9-10,12-13H,6-8H2,(H,16,17)(H,18,19)/t9-,10+,12+,13+/m1/s1
InChIKeyGIEVPAJFDYLFCM-URBCHYCLSA-N
MW259.30 g/mol
LogP2.37
Rot. Bonds3

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

(1S,2S,3S,4R)-3-(phenylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 1216637) has the molecular formula C15H17NO3 and a molecular weight of 259.30 g/mol. Its IUPAC name is (1S,2S,3S,4R)-3-(phenylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(1S,2S,3S,4R)-3-(phenylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID1216637
Molecular FormulaC15H17NO3
Molecular Weight259.30 g/mol
Exact Mass259.12
IUPAC Name(1S,2S,3S,4R)-3-(phenylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=C(O)[C@H]1[C@H]2CC[C@H](C2)[C@@H]1C(=O)Nc1ccccc1
InChIInChI=1S/C15H17NO3/c17-14(16-11-4-2-1-3-5-11)12-9-6-7-10(8-9)13(12)15(18)19/h1-5,9-10,12-13H,6-8H2,(H,16,17)(H,18,19)/t9-,10+,12+,13+/m1/s1
InChIKeyGIEVPAJFDYLFCM-URBCHYCLSA-N
XLogP2.37
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.30
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2R,3S)-3-(phenylcarbamoyl)bicyclo[2.2.2]octane-2-carboxylic acid
CID 1400202
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-(naphthalen-2-ylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylic acid
CID 100821052
(1S,2R,3S,4S)-3-[(4-methoxycarbonylphenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 51012369
(1S,2S,3R,4S)-3-[[3-(trifluoromethyl)phenyl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 18557826
(1S,2R,3S,4S)-3-[(3-methoxyphenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 51021594
(1S,2R,3R,4S)-3-[(2-methylphenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 124581479
(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
(2R,3S)-3-[(4-fluorophenyl)carbamoyl]bicyclo[2.2.2]octane-2-carboxylic acid
CID 40636498
(1S,2S,3R,4S)-3-[[4-(piperidine-1-carbonyl)phenyl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 18558016

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3S,4R)-3-(phenylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of (1S,2S,3S,4R)-3-(phenylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylic acid (CID 1216637) is (1S,2S,3S,4R)-3-(phenylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for (1S,2S,3S,4R)-3-(phenylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for (1S,2S,3S,4R)-3-(phenylcarbamoyl)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)Nc1ccccc1.
What is the InChIKey of (1S,2S,3S,4R)-3-(phenylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is GIEVPAJFDYLFCM-URBCHYCLSA-N. The full InChI is InChI=1S/C15H17NO3/c17-14(16-11-4-2-1-3-5-11)12-9-6-7-10(8-9)13(12)15(18)19/h1-5,9-10,12-13H,6-8H2,(H,16,17)(H,18,19)/t9-,10+,12+,13+/m1/s1.
What are the key properties of (1S,2S,3S,4R)-3-(phenylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylic acid?
(1S,2S,3S,4R)-3-(phenylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 259.30 g/mol, XLogP of 2.37, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3S,4R)-3-(phenylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 1216637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).