(3S)-3-[(2R,5R)-2,5-dimethylpyrrolidine-1-carbonyl]cyclotridecan-1-one

C20H35NO2 — CID 134999935

IUPAC(3S)-3-[(2R,5R)-2,5-dimethylpyrrolidine-1-carbonyl]cyclotridecan-1-one
SMILESC[C@@H]1CC[C@@H](C)N1C(=O)[C@H]1CCCCCCCCCCC(=O)C1
InChIInChI=1S/C20H35NO2/c1-16-13-14-17(2)21(16)20(23)18-11-9-7-5-3-4-6-8-10-12-19(22)15-18/h16-18H,3-15H2,1-2H3/t16-,17-,18+/m1/s1
InChIKeyYYOIAAKYJZZPPG-KURKYZTESA-N
MW321.51 g/mol
LogP4.88
Rot. Bonds1

About (3S)-3-[(2R,5R)-2,5-dimethylpyrrolidine-1-carbonyl]cyclotridecan-1-one

(3S)-3-[(2R,5R)-2,5-dimethylpyrrolidine-1-carbonyl]cyclotridecan-1-one (PubChem CID 134999935) has the molecular formula C20H35NO2 and a molecular weight of 321.51 g/mol. Its IUPAC name is (3S)-3-[(2R,5R)-2,5-dimethylpyrrolidine-1-carbonyl]cyclotridecan-1-one.

Molecular Properties

Compound Name(3S)-3-[(2R,5R)-2,5-dimethylpyrrolidine-1-carbonyl]cyclotridecan-1-one
PubChem CID134999935
Molecular FormulaC20H35NO2
Molecular Weight321.51 g/mol
Exact Mass321.27
IUPAC Name(3S)-3-[(2R,5R)-2,5-dimethylpyrrolidine-1-carbonyl]cyclotridecan-1-one
SMILESC[C@@H]1CC[C@@H](C)N1C(=O)[C@H]1CCCCCCCCCCC(=O)C1
InChIInChI=1S/C20H35NO2/c1-16-13-14-17(2)21(16)20(23)18-11-9-7-5-3-4-6-8-10-12-19(22)15-18/h16-18H,3-15H2,1-2H3/t16-,17-,18+/m1/s1
InChIKeyYYOIAAKYJZZPPG-KURKYZTESA-N
XLogP4.88
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.51
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(2R,5R)-2,5-dimethylpyrrolidine-1-carbonyl]cyclotridecan-1-one?
The IUPAC name of (3S)-3-[(2R,5R)-2,5-dimethylpyrrolidine-1-carbonyl]cyclotridecan-1-one (CID 134999935) is (3S)-3-[(2R,5R)-2,5-dimethylpyrrolidine-1-carbonyl]cyclotridecan-1-one.
What is the SMILES notation for (3S)-3-[(2R,5R)-2,5-dimethylpyrrolidine-1-carbonyl]cyclotridecan-1-one?
The canonical SMILES for (3S)-3-[(2R,5R)-2,5-dimethylpyrrolidine-1-carbonyl]cyclotridecan-1-one is C[C@@H]1CC[C@@H](C)N1C(=O)[C@H]1CCCCCCCCCCC(=O)C1.
What is the InChIKey of (3S)-3-[(2R,5R)-2,5-dimethylpyrrolidine-1-carbonyl]cyclotridecan-1-one?
The InChIKey is YYOIAAKYJZZPPG-KURKYZTESA-N. The full InChI is InChI=1S/C20H35NO2/c1-16-13-14-17(2)21(16)20(23)18-11-9-7-5-3-4-6-8-10-12-19(22)15-18/h16-18H,3-15H2,1-2H3/t16-,17-,18+/m1/s1.
What are the key properties of (3S)-3-[(2R,5R)-2,5-dimethylpyrrolidine-1-carbonyl]cyclotridecan-1-one?
(3S)-3-[(2R,5R)-2,5-dimethylpyrrolidine-1-carbonyl]cyclotridecan-1-one has a molecular weight of 321.51 g/mol, XLogP of 4.88, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(2R,5R)-2,5-dimethylpyrrolidine-1-carbonyl]cyclotridecan-1-one is sourced from PubChem (CID 134999935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).