2-[[(3S)-3-hydroxybutyl]amino]-1,2-dihydropyridine-3-carboxylic acid

C10H16N2O3 — CID 86341301

IUPAC2-[[(3S)-3-hydroxybutyl]amino]-1,2-dihydropyridine-3-carboxylic acid
SMILESC[C@H](O)CCNC1NC=CC=C1C(=O)O
InChIInChI=1S/C10H16N2O3/c1-7(13)4-6-12-9-8(10(14)15)3-2-5-11-9/h2-3,5,7,9,11-13H,4,6H2,1H3,(H,14,15)/t7-,9?/m0/s1
InChIKeySBJFCRGYNRJBLO-JAVCKPHESA-N
MW212.25 g/mol
LogP-0.20
Rot. Bonds5

About 2-[[(3S)-3-hydroxybutyl]amino]-1,2-dihydropyridine-3-carboxylic acid

2-[[(3S)-3-hydroxybutyl]amino]-1,2-dihydropyridine-3-carboxylic acid (PubChem CID 86341301) has the molecular formula C10H16N2O3 and a molecular weight of 212.25 g/mol. Its IUPAC name is 2-[[(3S)-3-hydroxybutyl]amino]-1,2-dihydropyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[[(3S)-3-hydroxybutyl]amino]-1,2-dihydropyridine-3-carboxylic acid
PubChem CID86341301
Molecular FormulaC10H16N2O3
Molecular Weight212.25 g/mol
Exact Mass212.12
IUPAC Name2-[[(3S)-3-hydroxybutyl]amino]-1,2-dihydropyridine-3-carboxylic acid
SMILESC[C@H](O)CCNC1NC=CC=C1C(=O)O
InChIInChI=1S/C10H16N2O3/c1-7(13)4-6-12-9-8(10(14)15)3-2-5-11-9/h2-3,5,7,9,11-13H,4,6H2,1H3,(H,14,15)/t7-,9?/m0/s1
InChIKeySBJFCRGYNRJBLO-JAVCKPHESA-N
XLogP-0.20
TPSA81.59 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.25
LogP ≤ 5-0.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3S)-3-hydroxybutyl]amino]-1,2-dihydropyridine-3-carboxylic acid?
The IUPAC name of 2-[[(3S)-3-hydroxybutyl]amino]-1,2-dihydropyridine-3-carboxylic acid (CID 86341301) is 2-[[(3S)-3-hydroxybutyl]amino]-1,2-dihydropyridine-3-carboxylic acid.
What is the SMILES notation for 2-[[(3S)-3-hydroxybutyl]amino]-1,2-dihydropyridine-3-carboxylic acid?
The canonical SMILES for 2-[[(3S)-3-hydroxybutyl]amino]-1,2-dihydropyridine-3-carboxylic acid is C[C@H](O)CCNC1NC=CC=C1C(=O)O.
What is the InChIKey of 2-[[(3S)-3-hydroxybutyl]amino]-1,2-dihydropyridine-3-carboxylic acid?
The InChIKey is SBJFCRGYNRJBLO-JAVCKPHESA-N. The full InChI is InChI=1S/C10H16N2O3/c1-7(13)4-6-12-9-8(10(14)15)3-2-5-11-9/h2-3,5,7,9,11-13H,4,6H2,1H3,(H,14,15)/t7-,9?/m0/s1.
What are the key properties of 2-[[(3S)-3-hydroxybutyl]amino]-1,2-dihydropyridine-3-carboxylic acid?
2-[[(3S)-3-hydroxybutyl]amino]-1,2-dihydropyridine-3-carboxylic acid has a molecular weight of 212.25 g/mol, XLogP of -0.20, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3S)-3-hydroxybutyl]amino]-1,2-dihydropyridine-3-carboxylic acid is sourced from PubChem (CID 86341301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).