1-[(2S)-pyrrolidin-2-yl]heptadecan-1-one

C21H41NO — CID 90355847

IUPAC1-[(2S)-pyrrolidin-2-yl]heptadecan-1-one
SMILESCCCCCCCCCCCCCCCCC(=O)[C@@H]1CCCN1
InChIInChI=1S/C21H41NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-21(23)20-17-16-19-22-20/h20,22H,2-19H2,1H3/t20-/m0/s1
InChIKeyIGCIUPZMUXDRQC-FQEVSTJZSA-N
MW323.57 g/mol
LogP6.18
Rot. Bonds16

About 1-[(2S)-pyrrolidin-2-yl]heptadecan-1-one

1-[(2S)-pyrrolidin-2-yl]heptadecan-1-one (PubChem CID 90355847) has the molecular formula C21H41NO and a molecular weight of 323.57 g/mol. Its IUPAC name is 1-[(2S)-pyrrolidin-2-yl]heptadecan-1-one.

Molecular Properties

Compound Name1-[(2S)-pyrrolidin-2-yl]heptadecan-1-one
PubChem CID90355847
Molecular FormulaC21H41NO
Molecular Weight323.57 g/mol
Exact Mass323.32
IUPAC Name1-[(2S)-pyrrolidin-2-yl]heptadecan-1-one
SMILESCCCCCCCCCCCCCCCCC(=O)[C@@H]1CCCN1
InChIInChI=1S/C21H41NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-21(23)20-17-16-19-22-20/h20,22H,2-19H2,1H3/t20-/m0/s1
InChIKeyIGCIUPZMUXDRQC-FQEVSTJZSA-N
XLogP6.18
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.57
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-pyrrolidin-2-ylbutan-1-one
CID 54066710
decanoyl (2S)-pyrrolidine-2-carboxylate
CID 89052284
tetradecanoyl (2R)-pyrrolidine-2-carboxylate
CID 90102805
(2S)-pyrrolidine-2-carboxylic acid;tetradecylphosphane
CID 175590422
4-ethylsulfonyl-1-piperidin-2-ylbutan-1-one
CID 116547815
heptyl pyrrolidine-2-carboxylate
CID 14777077
3-propylsulfonyl-1-pyrrolidin-2-ylpropan-1-one
CID 106736089
2-methyl-1-pyrrolidin-2-yloctan-1-one
CID 170267083
(2S)-N,N-dipentylpyrrolidine-2-carboxamide
CID 61165096
piperidin-2-yl octadecanoate
CID 54524837
(2S)-N-butylpyrrolidine-2-carboxamide
CID 22691332
1-piperidin-3-ylnonan-1-one
CID 116547942

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-pyrrolidin-2-yl]heptadecan-1-one?
The IUPAC name of 1-[(2S)-pyrrolidin-2-yl]heptadecan-1-one (CID 90355847) is 1-[(2S)-pyrrolidin-2-yl]heptadecan-1-one.
What is the SMILES notation for 1-[(2S)-pyrrolidin-2-yl]heptadecan-1-one?
The canonical SMILES for 1-[(2S)-pyrrolidin-2-yl]heptadecan-1-one is CCCCCCCCCCCCCCCCC(=O)[C@@H]1CCCN1.
What is the InChIKey of 1-[(2S)-pyrrolidin-2-yl]heptadecan-1-one?
The InChIKey is IGCIUPZMUXDRQC-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H41NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-21(23)20-17-16-19-22-20/h20,22H,2-19H2,1H3/t20-/m0/s1.
What are the key properties of 1-[(2S)-pyrrolidin-2-yl]heptadecan-1-one?
1-[(2S)-pyrrolidin-2-yl]heptadecan-1-one has a molecular weight of 323.57 g/mol, XLogP of 6.18, 16 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-pyrrolidin-2-yl]heptadecan-1-one is sourced from PubChem (CID 90355847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).