(3S,4S)-3-benzyl-1-(6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)-4-hydroxypiperidine-3-carboxylic acid

C21H24N2O3 — CID 138385100

IUPAC(3S,4S)-3-benzyl-1-(6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)-4-hydroxypiperidine-3-carboxylic acid
SMILESO=C(O)[C@@]1(Cc2ccccc2)CN(c2ccc3c(n2)CCC3)CC[C@@H]1O
InChIInChI=1S/C21H24N2O3/c24-18-11-12-23(19-10-9-16-7-4-8-17(16)22-19)14-21(18,20(25)26)13-15-5-2-1-3-6-15/h1-3,5-6,9-10,18,24H,4,7-8,11-14H2,(H,25,26)/t18-,21-/m0/s1
InChIKeyYRRHVBDYXONXJM-RXVVDRJESA-N
MW352.43 g/mol
LogP2.45
Rot. Bonds4

About (3S,4S)-3-benzyl-1-(6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)-4-hydroxypiperidine-3-carboxylic acid

(3S,4S)-3-benzyl-1-(6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)-4-hydroxypiperidine-3-carboxylic acid (PubChem CID 138385100) has the molecular formula C21H24N2O3 and a molecular weight of 352.43 g/mol. Its IUPAC name is (3S,4S)-3-benzyl-1-(6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)-4-hydroxypiperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-3-benzyl-1-(6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)-4-hydroxypiperidine-3-carboxylic acid
PubChem CID138385100
Molecular FormulaC21H24N2O3
Molecular Weight352.43 g/mol
Exact Mass352.18
IUPAC Name(3S,4S)-3-benzyl-1-(6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)-4-hydroxypiperidine-3-carboxylic acid
SMILESO=C(O)[C@@]1(Cc2ccccc2)CN(c2ccc3c(n2)CCC3)CC[C@@H]1O
InChIInChI=1S/C21H24N2O3/c24-18-11-12-23(19-10-9-16-7-4-8-17(16)22-19)14-21(18,20(25)26)13-15-5-2-1-3-6-15/h1-3,5-6,9-10,18,24H,4,7-8,11-14H2,(H,25,26)/t18-,21-/m0/s1
InChIKeyYRRHVBDYXONXJM-RXVVDRJESA-N
XLogP2.45
TPSA73.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-benzyl-1-(6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)-4-hydroxypiperidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-3-benzyl-1-(6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)-4-hydroxypiperidine-3-carboxylic acid (CID 138385100) is (3S,4S)-3-benzyl-1-(6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)-4-hydroxypiperidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-3-benzyl-1-(6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)-4-hydroxypiperidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-3-benzyl-1-(6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)-4-hydroxypiperidine-3-carboxylic acid is O=C(O)[C@@]1(Cc2ccccc2)CN(c2ccc3c(n2)CCC3)CC[C@@H]1O.
What is the InChIKey of (3S,4S)-3-benzyl-1-(6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)-4-hydroxypiperidine-3-carboxylic acid?
The InChIKey is YRRHVBDYXONXJM-RXVVDRJESA-N. The full InChI is InChI=1S/C21H24N2O3/c24-18-11-12-23(19-10-9-16-7-4-8-17(16)22-19)14-21(18,20(25)26)13-15-5-2-1-3-6-15/h1-3,5-6,9-10,18,24H,4,7-8,11-14H2,(H,25,26)/t18-,21-/m0/s1.
What are the key properties of (3S,4S)-3-benzyl-1-(6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)-4-hydroxypiperidine-3-carboxylic acid?
(3S,4S)-3-benzyl-1-(6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)-4-hydroxypiperidine-3-carboxylic acid has a molecular weight of 352.43 g/mol, XLogP of 2.45, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-benzyl-1-(6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)-4-hydroxypiperidine-3-carboxylic acid is sourced from PubChem (CID 138385100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).