(2S,3R)-3-[[(1S)-1-pyridin-4-ylethyl]carbamoyl]bicyclo[2.2.2]octane-2-carboxylic acid

C17H22N2O3 — CID 27492443

IUPAC(2S,3R)-3-[[(1S)-1-pyridin-4-ylethyl]carbamoyl]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESC[C@H](NC(=O)[C@@H]1C2CCC(CC2)[C@@H]1C(=O)O)c1ccncc1
InChIInChI=1S/C17H22N2O3/c1-10(11-6-8-18-9-7-11)19-16(20)14-12-2-4-13(5-3-12)15(14)17(21)22/h6-10,12-15H,2-5H2,1H3,(H,19,20)(H,21,22)/t10-,12?,13?,14+,15-/m0/s1
InChIKeyNJMOWNDDTXVXPF-KFMWNKEPSA-N
MW302.37 g/mol
LogP2.40
Rot. Bonds4

About (2S,3R)-3-[[(1S)-1-pyridin-4-ylethyl]carbamoyl]bicyclo[2.2.2]octane-2-carboxylic acid

(2S,3R)-3-[[(1S)-1-pyridin-4-ylethyl]carbamoyl]bicyclo[2.2.2]octane-2-carboxylic acid (PubChem CID 27492443) has the molecular formula C17H22N2O3 and a molecular weight of 302.37 g/mol. Its IUPAC name is (2S,3R)-3-[[(1S)-1-pyridin-4-ylethyl]carbamoyl]bicyclo[2.2.2]octane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3R)-3-[[(1S)-1-pyridin-4-ylethyl]carbamoyl]bicyclo[2.2.2]octane-2-carboxylic acid
PubChem CID27492443
Molecular FormulaC17H22N2O3
Molecular Weight302.37 g/mol
Exact Mass302.16
IUPAC Name(2S,3R)-3-[[(1S)-1-pyridin-4-ylethyl]carbamoyl]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESC[C@H](NC(=O)[C@@H]1C2CCC(CC2)[C@@H]1C(=O)O)c1ccncc1
InChIInChI=1S/C17H22N2O3/c1-10(11-6-8-18-9-7-11)19-16(20)14-12-2-4-13(5-3-12)15(14)17(21)22/h6-10,12-15H,2-5H2,1H3,(H,19,20)(H,21,22)/t10-,12?,13?,14+,15-/m0/s1
InChIKeyNJMOWNDDTXVXPF-KFMWNKEPSA-N
XLogP2.40
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2S,3R)-3-[[(1S)-1-pyridin-4-ylethyl]carbamoyl]bicyclo[2.2.2]octane-2-carboxylic acid with MolForge

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Related Compounds

(1S,2S,3S,4S)-3-[[(1S)-1-pyridin-4-ylethyl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 124718039
(1R,2S,3R,4R)-3-[[(1R)-1-pyridin-4-ylethyl]carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
CID 98301620
3-[[(1R)-1-pyridin-4-ylethyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 81395475
(1R,2S,3S,4R)-3-[[(1S)-1-pyridin-4-ylethyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98295870
(1R,2R,3R,4R)-3-[[(1S)-1-pyridin-4-ylethyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124714301
(1R,2S,3R,4S)-3-[[(1S)-1-pyridin-4-ylethyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 99703975
(1S,2S,3R,4S)-3-[[(1R)-1-(4-methylphenyl)ethyl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 18557962
cis-(1S,2R)-2-[[(1S)-1-pyridin-4-ylethyl]carbamoyl]cyclopentane-1-carboxylic acid
CID 114092665
(1S,2S,3S,4R)-3-[[(1R)-1-(4-methoxyphenyl)ethyl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 11921975
(1S,2S,3R,4R)-3-[[(1S)-1-(4-ethylphenyl)ethyl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 27510435
6-[[(1R)-1-pyridin-4-ylethyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 81404994
N-[(1R)-1-pyridin-4-ylethyl]azetidine-3-carboxamide
CID 81409992

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-[[(1S)-1-pyridin-4-ylethyl]carbamoyl]bicyclo[2.2.2]octane-2-carboxylic acid?
The IUPAC name of (2S,3R)-3-[[(1S)-1-pyridin-4-ylethyl]carbamoyl]bicyclo[2.2.2]octane-2-carboxylic acid (CID 27492443) is (2S,3R)-3-[[(1S)-1-pyridin-4-ylethyl]carbamoyl]bicyclo[2.2.2]octane-2-carboxylic acid.
What is the SMILES notation for (2S,3R)-3-[[(1S)-1-pyridin-4-ylethyl]carbamoyl]bicyclo[2.2.2]octane-2-carboxylic acid?
The canonical SMILES for (2S,3R)-3-[[(1S)-1-pyridin-4-ylethyl]carbamoyl]bicyclo[2.2.2]octane-2-carboxylic acid is C[C@H](NC(=O)[C@@H]1C2CCC(CC2)[C@@H]1C(=O)O)c1ccncc1.
What is the InChIKey of (2S,3R)-3-[[(1S)-1-pyridin-4-ylethyl]carbamoyl]bicyclo[2.2.2]octane-2-carboxylic acid?
The InChIKey is NJMOWNDDTXVXPF-KFMWNKEPSA-N. The full InChI is InChI=1S/C17H22N2O3/c1-10(11-6-8-18-9-7-11)19-16(20)14-12-2-4-13(5-3-12)15(14)17(21)22/h6-10,12-15H,2-5H2,1H3,(H,19,20)(H,21,22)/t10-,12?,13?,14+,15-/m0/s1.
What are the key properties of (2S,3R)-3-[[(1S)-1-pyridin-4-ylethyl]carbamoyl]bicyclo[2.2.2]octane-2-carboxylic acid?
(2S,3R)-3-[[(1S)-1-pyridin-4-ylethyl]carbamoyl]bicyclo[2.2.2]octane-2-carboxylic acid has a molecular weight of 302.37 g/mol, XLogP of 2.40, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-[[(1S)-1-pyridin-4-ylethyl]carbamoyl]bicyclo[2.2.2]octane-2-carboxylic acid is sourced from PubChem (CID 27492443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).