3-(carboxymethyl)-4-heptan-2-ylpyrrolidine-2-carboxylic acid

C14H25NO4 — CID 67777938

IUPAC3-(carboxymethyl)-4-heptan-2-ylpyrrolidine-2-carboxylic acid
SMILESCCCCCC(C)C1CNC(C(=O)O)C1CC(=O)O
InChIInChI=1S/C14H25NO4/c1-3-4-5-6-9(2)11-8-15-13(14(18)19)10(11)7-12(16)17/h9-11,13,15H,3-8H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyYBMBCYIIGUCRFQ-UHFFFAOYSA-N
MW271.36 g/mol
LogP1.97
Rot. Bonds8

About 3-(carboxymethyl)-4-heptan-2-ylpyrrolidine-2-carboxylic acid

3-(carboxymethyl)-4-heptan-2-ylpyrrolidine-2-carboxylic acid (PubChem CID 67777938) has the molecular formula C14H25NO4 and a molecular weight of 271.36 g/mol. Its IUPAC name is 3-(carboxymethyl)-4-heptan-2-ylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name3-(carboxymethyl)-4-heptan-2-ylpyrrolidine-2-carboxylic acid
PubChem CID67777938
Molecular FormulaC14H25NO4
Molecular Weight271.36 g/mol
Exact Mass271.18
IUPAC Name3-(carboxymethyl)-4-heptan-2-ylpyrrolidine-2-carboxylic acid
SMILESCCCCCC(C)C1CNC(C(=O)O)C1CC(=O)O
InChIInChI=1S/C14H25NO4/c1-3-4-5-6-9(2)11-8-15-13(14(18)19)10(11)7-12(16)17/h9-11,13,15H,3-8H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyYBMBCYIIGUCRFQ-UHFFFAOYSA-N
XLogP1.97
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 51.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(1-carboxyethyl)-3-(carboxymethyl)pyrrolidine-2-carboxylic acid
CID 164608551
(2S,3S,4S)-3-(carboxymethyl)-4-prop-1-en-2-ylpyrrolidine-2-carboxylic acid;hydrate
CID 11954253
1-heptan-2-yl-2-methylcyclopropane
CID 91084036
3-ethyl-4-hydroxypyrrolidine-2-carboxylic acid
CID 155895517
2-(1-octan-2-ylazetidin-3-yl)acetic acid
CID 65069289
2-(heptan-2-ylcarbamoyl)cyclopropane-1-carboxylic acid
CID 60791589
1-hexan-2-yl-2,4,5-trimethylcycloheptane
CID 143344432
2-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]acetic acid
CID 15518059
(2S,3S,4S)-4-[1-(3-butoxyphenyl)ethenyl]-3-(carboxymethyl)pyrrolidine-2-carboxylic acid
CID 10497847
4-[(1R,4R,5R,6S)-6-undecan-2-yl-2,3-dioxabicyclo[2.2.1]heptan-5-yl]butanoic acid
CID 88845003
2-butan-2-ylcyclobutane-1-carboxylic acid
CID 81008114
2-(1-hydroxyethyl)nonanoic acid
CID 87790479

Frequently Asked Questions

What is the IUPAC name of 3-(carboxymethyl)-4-heptan-2-ylpyrrolidine-2-carboxylic acid?
The IUPAC name of 3-(carboxymethyl)-4-heptan-2-ylpyrrolidine-2-carboxylic acid (CID 67777938) is 3-(carboxymethyl)-4-heptan-2-ylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for 3-(carboxymethyl)-4-heptan-2-ylpyrrolidine-2-carboxylic acid?
The canonical SMILES for 3-(carboxymethyl)-4-heptan-2-ylpyrrolidine-2-carboxylic acid is CCCCCC(C)C1CNC(C(=O)O)C1CC(=O)O.
What is the InChIKey of 3-(carboxymethyl)-4-heptan-2-ylpyrrolidine-2-carboxylic acid?
The InChIKey is YBMBCYIIGUCRFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO4/c1-3-4-5-6-9(2)11-8-15-13(14(18)19)10(11)7-12(16)17/h9-11,13,15H,3-8H2,1-2H3,(H,16,17)(H,18,19).
What are the key properties of 3-(carboxymethyl)-4-heptan-2-ylpyrrolidine-2-carboxylic acid?
3-(carboxymethyl)-4-heptan-2-ylpyrrolidine-2-carboxylic acid has a molecular weight of 271.36 g/mol, XLogP of 1.97, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(carboxymethyl)-4-heptan-2-ylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 67777938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).