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

C21H37NO2 — CID 134999936

IUPAC(3S)-3-[(2R,5R)-2,5-dimethylpyrrolidine-1-carbonyl]cyclotetradecan-1-one
SMILESC[C@@H]1CC[C@@H](C)N1C(=O)[C@H]1CCCCCCCCCCCC(=O)C1
InChIInChI=1S/C21H37NO2/c1-17-14-15-18(2)22(17)21(24)19-12-10-8-6-4-3-5-7-9-11-13-20(23)16-19/h17-19H,3-16H2,1-2H3/t17-,18-,19+/m1/s1
InChIKeyJGIJJHYSIGKUPJ-QRVBRYPASA-N
MW335.53 g/mol
LogP5.27
Rot. Bonds1

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

(3S)-3-[(2R,5R)-2,5-dimethylpyrrolidine-1-carbonyl]cyclotetradecan-1-one (PubChem CID 134999936) has the molecular formula C21H37NO2 and a molecular weight of 335.53 g/mol. Its IUPAC name is (3S)-3-[(2R,5R)-2,5-dimethylpyrrolidine-1-carbonyl]cyclotetradecan-1-one.

Molecular Properties

Compound Name(3S)-3-[(2R,5R)-2,5-dimethylpyrrolidine-1-carbonyl]cyclotetradecan-1-one
PubChem CID134999936
Molecular FormulaC21H37NO2
Molecular Weight335.53 g/mol
Exact Mass335.28
IUPAC Name(3S)-3-[(2R,5R)-2,5-dimethylpyrrolidine-1-carbonyl]cyclotetradecan-1-one
SMILESC[C@@H]1CC[C@@H](C)N1C(=O)[C@H]1CCCCCCCCCCCC(=O)C1
InChIInChI=1S/C21H37NO2/c1-17-14-15-18(2)22(17)21(24)19-12-10-8-6-4-3-5-7-9-11-13-20(23)16-19/h17-19H,3-16H2,1-2H3/t17-,18-,19+/m1/s1
InChIKeyJGIJJHYSIGKUPJ-QRVBRYPASA-N
XLogP5.27
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.53
LogP ≤ 55.27
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]cyclotetradecan-1-one?
The IUPAC name of (3S)-3-[(2R,5R)-2,5-dimethylpyrrolidine-1-carbonyl]cyclotetradecan-1-one (CID 134999936) is (3S)-3-[(2R,5R)-2,5-dimethylpyrrolidine-1-carbonyl]cyclotetradecan-1-one.
What is the SMILES notation for (3S)-3-[(2R,5R)-2,5-dimethylpyrrolidine-1-carbonyl]cyclotetradecan-1-one?
The canonical SMILES for (3S)-3-[(2R,5R)-2,5-dimethylpyrrolidine-1-carbonyl]cyclotetradecan-1-one is C[C@@H]1CC[C@@H](C)N1C(=O)[C@H]1CCCCCCCCCCCC(=O)C1.
What is the InChIKey of (3S)-3-[(2R,5R)-2,5-dimethylpyrrolidine-1-carbonyl]cyclotetradecan-1-one?
The InChIKey is JGIJJHYSIGKUPJ-QRVBRYPASA-N. The full InChI is InChI=1S/C21H37NO2/c1-17-14-15-18(2)22(17)21(24)19-12-10-8-6-4-3-5-7-9-11-13-20(23)16-19/h17-19H,3-16H2,1-2H3/t17-,18-,19+/m1/s1.
What are the key properties of (3S)-3-[(2R,5R)-2,5-dimethylpyrrolidine-1-carbonyl]cyclotetradecan-1-one?
(3S)-3-[(2R,5R)-2,5-dimethylpyrrolidine-1-carbonyl]cyclotetradecan-1-one has a molecular weight of 335.53 g/mol, XLogP of 5.27, 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]cyclotetradecan-1-one is sourced from PubChem (CID 134999936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).