(2R,3S)-3-[(4-fluorophenyl)carbamoyl]bicyclo[2.2.2]octane-2-carboxylic acid

C16H18FNO3 — CID 40636498

IUPAC(2R,3S)-3-[(4-fluorophenyl)carbamoyl]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESO=C(O)[C@@H]1C2CCC(CC2)[C@@H]1C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C16H18FNO3/c17-11-5-7-12(8-6-11)18-15(19)13-9-1-3-10(4-2-9)14(13)16(20)21/h5-10,13-14H,1-4H2,(H,18,19)(H,20,21)/t9?,10?,13-,14+/m0/s1
InChIKeyICCLLSWJJACMPU-GSNUKPDKSA-N
MW291.32 g/mol
LogP2.90
Rot. Bonds3

About (2R,3S)-3-[(4-fluorophenyl)carbamoyl]bicyclo[2.2.2]octane-2-carboxylic acid

(2R,3S)-3-[(4-fluorophenyl)carbamoyl]bicyclo[2.2.2]octane-2-carboxylic acid (PubChem CID 40636498) has the molecular formula C16H18FNO3 and a molecular weight of 291.32 g/mol. Its IUPAC name is (2R,3S)-3-[(4-fluorophenyl)carbamoyl]bicyclo[2.2.2]octane-2-carboxylic acid.

Molecular Properties

Compound Name(2R,3S)-3-[(4-fluorophenyl)carbamoyl]bicyclo[2.2.2]octane-2-carboxylic acid
PubChem CID40636498
Molecular FormulaC16H18FNO3
Molecular Weight291.32 g/mol
Exact Mass291.13
IUPAC Name(2R,3S)-3-[(4-fluorophenyl)carbamoyl]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESO=C(O)[C@@H]1C2CCC(CC2)[C@@H]1C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C16H18FNO3/c17-11-5-7-12(8-6-11)18-15(19)13-9-1-3-10(4-2-9)14(13)16(20)21/h5-10,13-14H,1-4H2,(H,18,19)(H,20,21)/t9?,10?,13-,14+/m0/s1
InChIKeyICCLLSWJJACMPU-GSNUKPDKSA-N
XLogP2.90
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.32
LogP ≤ 52.90
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-[(3-fluorophenyl)carbamoyl]bicyclo[2.2.2]octane-2-carboxylic acid
CID 17379130
3-[(4-carboxyphenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 2883101
(1R,2R,3R,4S)-3-[(4-fluorophenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 1223401
(1S,2R,3R,4R)-3-[(4-fluorophenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 11871833
(1R,2S,3R,4R)-3-[(4-fluorophenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 124579476
(1S,2S,3S,4R)-3-(phenylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylic acid
CID 1216637
3-[(4-fluorophenyl)methylcarbamoyl]bicyclo[2.2.2]octane-2-carboxylic acid
CID 6466809
(2R,3R)-3-[[4-(pyrrolidine-1-carbonyl)phenyl]carbamoyl]bicyclo[2.2.2]octane-2-carboxylic acid
CID 27520191
3-[[4-(pyrrolidine-1-carbonyl)phenyl]carbamoyl]bicyclo[2.2.2]octane-2-carboxylic acid
CID 17374583
N-(4-fluorophenyl)cyclopropanecarboxamide
CID 532027
(1S,4Z,8S)-N-(4-fluorophenyl)bicyclo[6.1.0]non-4-ene-9-carboxamide
CID 5415413

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-[(4-fluorophenyl)carbamoyl]bicyclo[2.2.2]octane-2-carboxylic acid?
The IUPAC name of (2R,3S)-3-[(4-fluorophenyl)carbamoyl]bicyclo[2.2.2]octane-2-carboxylic acid (CID 40636498) is (2R,3S)-3-[(4-fluorophenyl)carbamoyl]bicyclo[2.2.2]octane-2-carboxylic acid.
What is the SMILES notation for (2R,3S)-3-[(4-fluorophenyl)carbamoyl]bicyclo[2.2.2]octane-2-carboxylic acid?
The canonical SMILES for (2R,3S)-3-[(4-fluorophenyl)carbamoyl]bicyclo[2.2.2]octane-2-carboxylic acid is O=C(O)[C@@H]1C2CCC(CC2)[C@@H]1C(=O)Nc1ccc(F)cc1.
What is the InChIKey of (2R,3S)-3-[(4-fluorophenyl)carbamoyl]bicyclo[2.2.2]octane-2-carboxylic acid?
The InChIKey is ICCLLSWJJACMPU-GSNUKPDKSA-N. The full InChI is InChI=1S/C16H18FNO3/c17-11-5-7-12(8-6-11)18-15(19)13-9-1-3-10(4-2-9)14(13)16(20)21/h5-10,13-14H,1-4H2,(H,18,19)(H,20,21)/t9?,10?,13-,14+/m0/s1.
What are the key properties of (2R,3S)-3-[(4-fluorophenyl)carbamoyl]bicyclo[2.2.2]octane-2-carboxylic acid?
(2R,3S)-3-[(4-fluorophenyl)carbamoyl]bicyclo[2.2.2]octane-2-carboxylic acid has a molecular weight of 291.32 g/mol, XLogP of 2.90, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-[(4-fluorophenyl)carbamoyl]bicyclo[2.2.2]octane-2-carboxylic acid is sourced from PubChem (CID 40636498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).