1-(3-butan-2-yloxypropyl)-3-(hydroxymethyl)pyrrolidine-3-carboxylic acid

C13H25NO4 — CID 139506115

IUPAC1-(3-butan-2-yloxypropyl)-3-(hydroxymethyl)pyrrolidine-3-carboxylic acid
SMILESCCC(C)OCCCN1CCC(CO)(C(=O)O)C1
InChIInChI=1S/C13H25NO4/c1-3-11(2)18-8-4-6-14-7-5-13(9-14,10-15)12(16)17/h11,15H,3-10H2,1-2H3,(H,16,17)
InChIKeyTYDNYEYTUIWLIF-UHFFFAOYSA-N
MW259.35 g/mol
LogP0.96
Rot. Bonds8

About 1-(3-butan-2-yloxypropyl)-3-(hydroxymethyl)pyrrolidine-3-carboxylic acid

1-(3-butan-2-yloxypropyl)-3-(hydroxymethyl)pyrrolidine-3-carboxylic acid (PubChem CID 139506115) has the molecular formula C13H25NO4 and a molecular weight of 259.35 g/mol. Its IUPAC name is 1-(3-butan-2-yloxypropyl)-3-(hydroxymethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(3-butan-2-yloxypropyl)-3-(hydroxymethyl)pyrrolidine-3-carboxylic acid
PubChem CID139506115
Molecular FormulaC13H25NO4
Molecular Weight259.35 g/mol
Exact Mass259.18
IUPAC Name1-(3-butan-2-yloxypropyl)-3-(hydroxymethyl)pyrrolidine-3-carboxylic acid
SMILESCCC(C)OCCCN1CCC(CO)(C(=O)O)C1
InChIInChI=1S/C13H25NO4/c1-3-11(2)18-8-4-6-14-7-5-13(9-14,10-15)12(16)17/h11,15H,3-10H2,1-2H3,(H,16,17)
InChIKeyTYDNYEYTUIWLIF-UHFFFAOYSA-N
XLogP0.96
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-((Tert-butoxy)carbonyl)-3-(hydroxymethyl)pyrrolidine-3-carboxylic acid
CID 57685743
1-[(Tert-butoxy)carbonyl]-3-(methoxymethyl)pyrrolidine-3-carboxylic acid
CID 59569555
Ethyl trans-1-boc-4-hydroxypyrrolidine-3-carboxylate
CID 72208122
1-Butyl-4-carbethoxy-2,3-dihydroxypyrrolidine
CID 129790204
1-(3-Propan-2-yloxypropanoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 121952879
1-O-tert-butyl 3-O-ethyl 2-hydroxypyrrolidine-1,3-dicarboxylate
CID 15285127
1-(3-Propan-2-yloxypropyl)pyrrolidine-3-carboxylic acid
CID 22322941
Ethyl 4-hydroxy-1-methyl-3-pyrrolidinecarboxylate
CID 23323991
Ethyl 1-Boc-4-hydroxypyrrolidine-3-carboxylate
CID 53400859
1-(3-Ethoxy-3-oxopropyl)pyrrolidine-3-carboxylic acid
CID 56988641
4-Methoxy-1,3-dimethylpyrrolidine-3-carboxylic acid
CID 57758659
tert-butyl (3R)-4-hydroxy-1,3-dimethylpyrrolidine-3-carboxylate
CID 57758681

Frequently Asked Questions

What is the IUPAC name of 1-(3-butan-2-yloxypropyl)-3-(hydroxymethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(3-butan-2-yloxypropyl)-3-(hydroxymethyl)pyrrolidine-3-carboxylic acid (CID 139506115) is 1-(3-butan-2-yloxypropyl)-3-(hydroxymethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(3-butan-2-yloxypropyl)-3-(hydroxymethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(3-butan-2-yloxypropyl)-3-(hydroxymethyl)pyrrolidine-3-carboxylic acid is CCC(C)OCCCN1CCC(CO)(C(=O)O)C1.
What is the InChIKey of 1-(3-butan-2-yloxypropyl)-3-(hydroxymethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is TYDNYEYTUIWLIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO4/c1-3-11(2)18-8-4-6-14-7-5-13(9-14,10-15)12(16)17/h11,15H,3-10H2,1-2H3,(H,16,17).
What are the key properties of 1-(3-butan-2-yloxypropyl)-3-(hydroxymethyl)pyrrolidine-3-carboxylic acid?
1-(3-butan-2-yloxypropyl)-3-(hydroxymethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 259.35 g/mol, XLogP of 0.96, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-butan-2-yloxypropyl)-3-(hydroxymethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 139506115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).