(1S,2S,3S,4S)-3-[[(1S)-1-pyridin-4-ylethyl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid

C16H20N2O3 — CID 124718039

IUPAC(1S,2S,3S,4S)-3-[[(1S)-1-pyridin-4-ylethyl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESC[C@H](NC(=O)[C@H]1[C@H]2CC[C@@H](C2)[C@@H]1C(=O)O)c1ccncc1
InChIInChI=1S/C16H20N2O3/c1-9(10-4-6-17-7-5-10)18-15(19)13-11-2-3-12(8-11)14(13)16(20)21/h4-7,9,11-14H,2-3,8H2,1H3,(H,18,19)(H,20,21)/t9-,11-,12-,13-,14-/m0/s1
InChIKeyARNLQRRWEIVOLL-YGTGSIHKSA-N
MW288.35 g/mol
LogP2.01
Rot. Bonds4

About (1S,2S,3S,4S)-3-[[(1S)-1-pyridin-4-ylethyl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid

(1S,2S,3S,4S)-3-[[(1S)-1-pyridin-4-ylethyl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 124718039) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is (1S,2S,3S,4S)-3-[[(1S)-1-pyridin-4-ylethyl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(1S,2S,3S,4S)-3-[[(1S)-1-pyridin-4-ylethyl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID124718039
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Name(1S,2S,3S,4S)-3-[[(1S)-1-pyridin-4-ylethyl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESC[C@H](NC(=O)[C@H]1[C@H]2CC[C@@H](C2)[C@@H]1C(=O)O)c1ccncc1
InChIInChI=1S/C16H20N2O3/c1-9(10-4-6-17-7-5-10)18-15(19)13-11-2-3-12(8-11)14(13)16(20)21/h4-7,9,11-14H,2-3,8H2,1H3,(H,18,19)(H,20,21)/t9-,11-,12-,13-,14-/m0/s1
InChIKeyARNLQRRWEIVOLL-YGTGSIHKSA-N
XLogP2.01
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,3R)-3-[[(1S)-1-pyridin-4-ylethyl]carbamoyl]bicyclo[2.2.2]octane-2-carboxylic acid
CID 27492443
(1S,2S,3R,4S)-3-[[(1R)-1-(4-methylphenyl)ethyl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 18557962
(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
3-[[(1R)-1-pyridin-4-ylethyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 81395475
(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
(1R,2S,3S,4R)-3-[[(1S)-1-pyridin-4-ylethyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98295870
(1R,2S,3R,4R)-3-[[(1R)-1-pyridin-4-ylethyl]carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
CID 98301620
(1S,2S,3R,4R)-3-[[(1R)-1-phenylethyl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylate
CID 11922437
cis-(1S,2R)-2-[[(1S)-1-pyridin-4-ylethyl]carbamoyl]cyclopentane-1-carboxylic acid
CID 114092665
3-amino-N-[(1S)-1-pyridin-3-ylethyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 81404200

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3S,4S)-3-[[(1S)-1-pyridin-4-ylethyl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of (1S,2S,3S,4S)-3-[[(1S)-1-pyridin-4-ylethyl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid (CID 124718039) is (1S,2S,3S,4S)-3-[[(1S)-1-pyridin-4-ylethyl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for (1S,2S,3S,4S)-3-[[(1S)-1-pyridin-4-ylethyl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for (1S,2S,3S,4S)-3-[[(1S)-1-pyridin-4-ylethyl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid is C[C@H](NC(=O)[C@H]1[C@H]2CC[C@@H](C2)[C@@H]1C(=O)O)c1ccncc1.
What is the InChIKey of (1S,2S,3S,4S)-3-[[(1S)-1-pyridin-4-ylethyl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is ARNLQRRWEIVOLL-YGTGSIHKSA-N. The full InChI is InChI=1S/C16H20N2O3/c1-9(10-4-6-17-7-5-10)18-15(19)13-11-2-3-12(8-11)14(13)16(20)21/h4-7,9,11-14H,2-3,8H2,1H3,(H,18,19)(H,20,21)/t9-,11-,12-,13-,14-/m0/s1.
What are the key properties of (1S,2S,3S,4S)-3-[[(1S)-1-pyridin-4-ylethyl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
(1S,2S,3S,4S)-3-[[(1S)-1-pyridin-4-ylethyl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 288.35 g/mol, XLogP of 2.01, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3S,4S)-3-[[(1S)-1-pyridin-4-ylethyl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 124718039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).