(2S)-1-(14-deuteriotetradecanoyl)pyrrolidine-2-carboxylic acid

C19H35NO3 — CID 139795188

IUPAC(2S)-1-(14-deuteriotetradecanoyl)pyrrolidine-2-carboxylic acid
SMILES[2H]CCCCCCCCCCCCCC(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C19H35NO3/c1-2-3-4-5-6-7-8-9-10-11-12-15-18(21)20-16-13-14-17(20)19(22)23/h17H,2-16H2,1H3,(H,22,23)/t17-/m0/s1/i1D
InChIKeyOFWGTRJQCVYFBE-QYGCREMVSA-N
MW326.50 g/mol
LogP4.76
Rot. Bonds14

About (2S)-1-(14-deuteriotetradecanoyl)pyrrolidine-2-carboxylic acid

(2S)-1-(14-deuteriotetradecanoyl)pyrrolidine-2-carboxylic acid (PubChem CID 139795188) has the molecular formula C19H35NO3 and a molecular weight of 326.50 g/mol. Its IUPAC name is (2S)-1-(14-deuteriotetradecanoyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-(14-deuteriotetradecanoyl)pyrrolidine-2-carboxylic acid
PubChem CID139795188
Molecular FormulaC19H35NO3
Molecular Weight326.50 g/mol
Exact Mass326.27
IUPAC Name(2S)-1-(14-deuteriotetradecanoyl)pyrrolidine-2-carboxylic acid
SMILES[2H]CCCCCCCCCCCCCC(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C19H35NO3/c1-2-3-4-5-6-7-8-9-10-11-12-15-18(21)20-16-13-14-17(20)19(22)23/h17H,2-16H2,1H3,(H,22,23)/t17-/m0/s1/i1D
InChIKeyOFWGTRJQCVYFBE-QYGCREMVSA-N
XLogP4.76
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.50
LogP ≤ 54.76
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

(2R)-1-nonanoylpyrrolidine-2-carboxylic acid
CID 69287146
CID 160598111
CID 160598111
(2R)-1-nonanoylpiperidine-2-carboxylic acid
CID 69288124
1-[1-(1-dodecanoylpyrrolidine-2-carbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
CID 78064271
1-decanoylazepane-2-carboxylic acid
CID 64558604
(2S)-1-[(Z)-octadec-9-enoyl]pyrrolidine-2-carboxylic acid
CID 52922068
(2S)-1-octadec-9-enoylpyrrolidine-2-carboxylic acid
CID 54443907
(2S)-1-(7-aminoheptanoyl)pyrrolidine-2-carboxylic acid
CID 78967695
(2R)-1-[6-[(2R)-2-carboxypyrrolidin-1-yl]-6-oxohexyl]pyrrolidine-2-carboxylic acid
CID 150619819
(2S)-1-[(9Z,12Z)-octadeca-9,12-dienoyl]pyrrolidine-2-carboxylic acid
CID 71587491
(2S)-1-(4-hydroxybutanoyl)pyrrolidine-2-carboxylic acid
CID 15384175
1-[6-(2-ethoxycarbonylpyrrolidin-1-yl)-6-oxohexanoyl]pyrrolidine-2-carboxylic acid
CID 22398183

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(14-deuteriotetradecanoyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-(14-deuteriotetradecanoyl)pyrrolidine-2-carboxylic acid (CID 139795188) is (2S)-1-(14-deuteriotetradecanoyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-(14-deuteriotetradecanoyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-(14-deuteriotetradecanoyl)pyrrolidine-2-carboxylic acid is [2H]CCCCCCCCCCCCCC(=O)N1CCC[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-(14-deuteriotetradecanoyl)pyrrolidine-2-carboxylic acid?
The InChIKey is OFWGTRJQCVYFBE-QYGCREMVSA-N. The full InChI is InChI=1S/C19H35NO3/c1-2-3-4-5-6-7-8-9-10-11-12-15-18(21)20-16-13-14-17(20)19(22)23/h17H,2-16H2,1H3,(H,22,23)/t17-/m0/s1/i1D.
What are the key properties of (2S)-1-(14-deuteriotetradecanoyl)pyrrolidine-2-carboxylic acid?
(2S)-1-(14-deuteriotetradecanoyl)pyrrolidine-2-carboxylic acid has a molecular weight of 326.50 g/mol, XLogP of 4.76, 14 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(14-deuteriotetradecanoyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 139795188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).