(2S)-1-(3-acetyloxy-2,4-dimethyldodecanoyl)pyrrolidine-2-carboxylic acid

C21H37NO5 — CID 25111591

IUPAC(2S)-1-(3-acetyloxy-2,4-dimethyldodecanoyl)pyrrolidine-2-carboxylic acid
SMILESCCCCCCCCC(C)C(OC(C)=O)C(C)C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C21H37NO5/c1-5-6-7-8-9-10-12-15(2)19(27-17(4)23)16(3)20(24)22-14-11-13-18(22)21(25)26/h15-16,18-19H,5-14H2,1-4H3,(H,25,26)/t15?,16?,18-,19?/m0/s1
InChIKeyPFYSYVJVRRSPAP-VCCMTOOWSA-N
MW383.53 g/mol
LogP4.02
Rot. Bonds12

About (2S)-1-(3-acetyloxy-2,4-dimethyldodecanoyl)pyrrolidine-2-carboxylic acid

(2S)-1-(3-acetyloxy-2,4-dimethyldodecanoyl)pyrrolidine-2-carboxylic acid (PubChem CID 25111591) has the molecular formula C21H37NO5 and a molecular weight of 383.53 g/mol. Its IUPAC name is (2S)-1-(3-acetyloxy-2,4-dimethyldodecanoyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-(3-acetyloxy-2,4-dimethyldodecanoyl)pyrrolidine-2-carboxylic acid
PubChem CID25111591
Molecular FormulaC21H37NO5
Molecular Weight383.53 g/mol
Exact Mass383.27
IUPAC Name(2S)-1-(3-acetyloxy-2,4-dimethyldodecanoyl)pyrrolidine-2-carboxylic acid
SMILESCCCCCCCCC(C)C(OC(C)=O)C(C)C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C21H37NO5/c1-5-6-7-8-9-10-12-15(2)19(27-17(4)23)16(3)20(24)22-14-11-13-18(22)21(25)26/h15-16,18-19H,5-14H2,1-4H3,(H,25,26)/t15?,16?,18-,19?/m0/s1
InChIKeyPFYSYVJVRRSPAP-VCCMTOOWSA-N
XLogP4.02
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.53
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Tumonoic Acid F
CID 25058103
Dipalmitoyl hydroxyproline
CID 170556
(2S,3S)-2-[(2R,3S)-2-[(2S)-1-[(2S,4S)-2,4-dimethyloctanoyl]pyrrolidine-2-carbonyl]oxy-3-methylpentanoyl]oxy-3-methylpentanoic acid
CID 25058102
Tumonoic Acid G
CID 25058104
Tumonoic Acid H
CID 25058105
Cetylhydroxyproline palmitamide
CID 71587803
[(1S)-1-[[(2S,3S)-3-hexyl-4-oxo-oxetan-2-yl]methyl]dodecyl] (2S)-1-acetylpyrrolidine-2-carboxylate
CID 53376430
[(1S)-1-[[(2S,3S)-3-hexyl-4-oxo-oxetan-2-yl]methyl]dodecyl] (2R)-1-acetylpyrrolidine-2-carboxylate
CID 53376431
Acremolide D
CID 24853813
Acremolide C
CID 44448134
Ornithine-containing lipid
CID 21778445
(3R,6R,7S,9S,12S)-3-[(2R)-butan-2-yl]-7-hydroxy-9-[(2R,7S)-7-hydroxyoctan-2-yl]-6-methyl-10-oxa-1,4-diazabicyclo[10.3.0]pentadecane-2,5,11-trione
CID 162971756

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(3-acetyloxy-2,4-dimethyldodecanoyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-(3-acetyloxy-2,4-dimethyldodecanoyl)pyrrolidine-2-carboxylic acid (CID 25111591) is (2S)-1-(3-acetyloxy-2,4-dimethyldodecanoyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-(3-acetyloxy-2,4-dimethyldodecanoyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-(3-acetyloxy-2,4-dimethyldodecanoyl)pyrrolidine-2-carboxylic acid is CCCCCCCCC(C)C(OC(C)=O)C(C)C(=O)N1CCC[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-(3-acetyloxy-2,4-dimethyldodecanoyl)pyrrolidine-2-carboxylic acid?
The InChIKey is PFYSYVJVRRSPAP-VCCMTOOWSA-N. The full InChI is InChI=1S/C21H37NO5/c1-5-6-7-8-9-10-12-15(2)19(27-17(4)23)16(3)20(24)22-14-11-13-18(22)21(25)26/h15-16,18-19H,5-14H2,1-4H3,(H,25,26)/t15?,16?,18-,19?/m0/s1.
What are the key properties of (2S)-1-(3-acetyloxy-2,4-dimethyldodecanoyl)pyrrolidine-2-carboxylic acid?
(2S)-1-(3-acetyloxy-2,4-dimethyldodecanoyl)pyrrolidine-2-carboxylic acid has a molecular weight of 383.53 g/mol, XLogP of 4.02, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(3-acetyloxy-2,4-dimethyldodecanoyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 25111591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).