[(3S,4S)-3-hydroxy-4-methyl-3-propan-2-ylpyrrolidin-1-yl]-(1,2,3,4-tetrahydroquinolin-8-yl)methanone

C18H26N2O2 — CID 133112239

IUPAC[(3S,4S)-3-hydroxy-4-methyl-3-propan-2-ylpyrrolidin-1-yl]-(1,2,3,4-tetrahydroquinolin-8-yl)methanone
SMILESCC(C)[C@@]1(O)CN(C(=O)c2cccc3c2NCCC3)C[C@@H]1C
InChIInChI=1S/C18H26N2O2/c1-12(2)18(22)11-20(10-13(18)3)17(21)15-8-4-6-14-7-5-9-19-16(14)15/h4,6,8,12-13,19,22H,5,7,9-11H2,1-3H3/t13-,18-/m0/s1
InChIKeyYOZKBDBYFHJHEP-UGSOOPFHSA-N
MW302.42 g/mol
LogP2.52
Rot. Bonds2

About [(3S,4S)-3-hydroxy-4-methyl-3-propan-2-ylpyrrolidin-1-yl]-(1,2,3,4-tetrahydroquinolin-8-yl)methanone

[(3S,4S)-3-hydroxy-4-methyl-3-propan-2-ylpyrrolidin-1-yl]-(1,2,3,4-tetrahydroquinolin-8-yl)methanone (PubChem CID 133112239) has the molecular formula C18H26N2O2 and a molecular weight of 302.42 g/mol. Its IUPAC name is [(3S,4S)-3-hydroxy-4-methyl-3-propan-2-ylpyrrolidin-1-yl]-(1,2,3,4-tetrahydroquinolin-8-yl)methanone.

Molecular Properties

Compound Name[(3S,4S)-3-hydroxy-4-methyl-3-propan-2-ylpyrrolidin-1-yl]-(1,2,3,4-tetrahydroquinolin-8-yl)methanone
PubChem CID133112239
Molecular FormulaC18H26N2O2
Molecular Weight302.42 g/mol
Exact Mass302.20
IUPAC Name[(3S,4S)-3-hydroxy-4-methyl-3-propan-2-ylpyrrolidin-1-yl]-(1,2,3,4-tetrahydroquinolin-8-yl)methanone
SMILESCC(C)[C@@]1(O)CN(C(=O)c2cccc3c2NCCC3)C[C@@H]1C
InChIInChI=1S/C18H26N2O2/c1-12(2)18(22)11-20(10-13(18)3)17(21)15-8-4-6-14-7-5-9-19-16(14)15/h4,6,8,12-13,19,22H,5,7,9-11H2,1-3H3/t13-,18-/m0/s1
InChIKeyYOZKBDBYFHJHEP-UGSOOPFHSA-N
XLogP2.52
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-3-hydroxy-4-methyl-3-propan-2-ylpyrrolidin-1-yl]-(1,2,3,4-tetrahydroquinolin-8-yl)methanone?
The IUPAC name of [(3S,4S)-3-hydroxy-4-methyl-3-propan-2-ylpyrrolidin-1-yl]-(1,2,3,4-tetrahydroquinolin-8-yl)methanone (CID 133112239) is [(3S,4S)-3-hydroxy-4-methyl-3-propan-2-ylpyrrolidin-1-yl]-(1,2,3,4-tetrahydroquinolin-8-yl)methanone.
What is the SMILES notation for [(3S,4S)-3-hydroxy-4-methyl-3-propan-2-ylpyrrolidin-1-yl]-(1,2,3,4-tetrahydroquinolin-8-yl)methanone?
The canonical SMILES for [(3S,4S)-3-hydroxy-4-methyl-3-propan-2-ylpyrrolidin-1-yl]-(1,2,3,4-tetrahydroquinolin-8-yl)methanone is CC(C)[C@@]1(O)CN(C(=O)c2cccc3c2NCCC3)C[C@@H]1C.
What is the InChIKey of [(3S,4S)-3-hydroxy-4-methyl-3-propan-2-ylpyrrolidin-1-yl]-(1,2,3,4-tetrahydroquinolin-8-yl)methanone?
The InChIKey is YOZKBDBYFHJHEP-UGSOOPFHSA-N. The full InChI is InChI=1S/C18H26N2O2/c1-12(2)18(22)11-20(10-13(18)3)17(21)15-8-4-6-14-7-5-9-19-16(14)15/h4,6,8,12-13,19,22H,5,7,9-11H2,1-3H3/t13-,18-/m0/s1.
What are the key properties of [(3S,4S)-3-hydroxy-4-methyl-3-propan-2-ylpyrrolidin-1-yl]-(1,2,3,4-tetrahydroquinolin-8-yl)methanone?
[(3S,4S)-3-hydroxy-4-methyl-3-propan-2-ylpyrrolidin-1-yl]-(1,2,3,4-tetrahydroquinolin-8-yl)methanone has a molecular weight of 302.42 g/mol, XLogP of 2.52, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-3-hydroxy-4-methyl-3-propan-2-ylpyrrolidin-1-yl]-(1,2,3,4-tetrahydroquinolin-8-yl)methanone is sourced from PubChem (CID 133112239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).