(2S,3S)-1-dodecanoyl-3-hydroxypyrrolidine-2-carboxylic acid

C17H31NO4 — CID 98048176

IUPAC(2S,3S)-1-dodecanoyl-3-hydroxypyrrolidine-2-carboxylic acid
SMILESCCCCCCCCCCCC(=O)N1CC[C@H](O)[C@H]1C(=O)O
InChIInChI=1S/C17H31NO4/c1-2-3-4-5-6-7-8-9-10-11-15(20)18-13-12-14(19)16(18)17(21)22/h14,16,19H,2-13H2,1H3,(H,21,22)/t14-,16-/m0/s1
InChIKeyASHVYUAVTJHCGJ-HOCLYGCPSA-N
MW313.44 g/mol
LogP2.95
Rot. Bonds11

About (2S,3S)-1-dodecanoyl-3-hydroxypyrrolidine-2-carboxylic acid

(2S,3S)-1-dodecanoyl-3-hydroxypyrrolidine-2-carboxylic acid (PubChem CID 98048176) has the molecular formula C17H31NO4 and a molecular weight of 313.44 g/mol. Its IUPAC name is (2S,3S)-1-dodecanoyl-3-hydroxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S)-1-dodecanoyl-3-hydroxypyrrolidine-2-carboxylic acid
PubChem CID98048176
Molecular FormulaC17H31NO4
Molecular Weight313.44 g/mol
Exact Mass313.23
IUPAC Name(2S,3S)-1-dodecanoyl-3-hydroxypyrrolidine-2-carboxylic acid
SMILESCCCCCCCCCCCC(=O)N1CC[C@H](O)[C@H]1C(=O)O
InChIInChI=1S/C17H31NO4/c1-2-3-4-5-6-7-8-9-10-11-15(20)18-13-12-14(19)16(18)17(21)22/h14,16,19H,2-13H2,1H3,(H,21,22)/t14-,16-/m0/s1
InChIKeyASHVYUAVTJHCGJ-HOCLYGCPSA-N
XLogP2.95
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.44
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-decanoyl-2-methylpyrrolidine-3-carboxylic acid
CID 79363466
1-hexanoyl-4-methylpiperidine-2-carboxylic acid
CID 114421742
(2R)-1-nonanoylpyrrolidine-2-carboxylic acid
CID 69287146
(2S)-3-hydroxy-1-(2-hydroxyacetyl)pyrrolidine-2-carboxylic acid
CID 67239745
(2R)-1-nonanoylpiperidine-2-carboxylic acid
CID 69288124
1-decanoylazepane-2-carboxylic acid
CID 64558604
CID 160598111
CID 160598111
1-hexadecanoyl-4-hydroxypyrrolidine-2-carboxylic acid
CID 3925551
(2S)-4-hydroxy-1-icosanoylpyrrolidine-2-carboxylic acid
CID 57258190
1-docosanoyl-4-hydroxypyrrolidine-2-carboxylic acid
CID 78122778
1-[1-(1-dodecanoylpyrrolidine-2-carbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
CID 78064271
1-(2-methylpiperidin-1-yl)dodecan-1-one
CID 3275984

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-1-dodecanoyl-3-hydroxypyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,3S)-1-dodecanoyl-3-hydroxypyrrolidine-2-carboxylic acid (CID 98048176) is (2S,3S)-1-dodecanoyl-3-hydroxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,3S)-1-dodecanoyl-3-hydroxypyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,3S)-1-dodecanoyl-3-hydroxypyrrolidine-2-carboxylic acid is CCCCCCCCCCCC(=O)N1CC[C@H](O)[C@H]1C(=O)O.
What is the InChIKey of (2S,3S)-1-dodecanoyl-3-hydroxypyrrolidine-2-carboxylic acid?
The InChIKey is ASHVYUAVTJHCGJ-HOCLYGCPSA-N. The full InChI is InChI=1S/C17H31NO4/c1-2-3-4-5-6-7-8-9-10-11-15(20)18-13-12-14(19)16(18)17(21)22/h14,16,19H,2-13H2,1H3,(H,21,22)/t14-,16-/m0/s1.
What are the key properties of (2S,3S)-1-dodecanoyl-3-hydroxypyrrolidine-2-carboxylic acid?
(2S,3S)-1-dodecanoyl-3-hydroxypyrrolidine-2-carboxylic acid has a molecular weight of 313.44 g/mol, XLogP of 2.95, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-1-dodecanoyl-3-hydroxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 98048176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).