3-hept-6-enoxypyrrolidine-1-carboxylic acid

C12H21NO3 — CID 175825643

IUPAC3-hept-6-enoxypyrrolidine-1-carboxylic acid
SMILESC=CCCCCCOC1CCN(C(=O)O)C1
InChIInChI=1S/C12H21NO3/c1-2-3-4-5-6-9-16-11-7-8-13(10-11)12(14)15/h2,11H,1,3-10H2,(H,14,15)
InChIKeyBUYYCMCXCUCTCY-UHFFFAOYSA-N
MW227.30 g/mol
LogP2.50
Rot. Bonds7

About 3-hept-6-enoxypyrrolidine-1-carboxylic acid

3-hept-6-enoxypyrrolidine-1-carboxylic acid (PubChem CID 175825643) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is 3-hept-6-enoxypyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name3-hept-6-enoxypyrrolidine-1-carboxylic acid
PubChem CID175825643
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Name3-hept-6-enoxypyrrolidine-1-carboxylic acid
SMILESC=CCCCCCOC1CCN(C(=O)O)C1
InChIInChI=1S/C12H21NO3/c1-2-3-4-5-6-9-16-11-7-8-13(10-11)12(14)15/h2,11H,1,3-10H2,(H,14,15)
InChIKeyBUYYCMCXCUCTCY-UHFFFAOYSA-N
XLogP2.50
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(5-oxopentoxy)pyrrolidine-1-carboxylic acid
CID 146417314
tert-butyl 2-[(3R)-3-hex-5-enoxypyrrolidin-1-yl]acetate
CID 166984098
4-(4-bromobutoxy)piperidine-1-carboxylic acid
CID 22279485
tert-butyl (3R)-3-(5-oxopentoxy)pyrrolidine-1-carboxylate
CID 146427934
4-(3-oxopropoxy)piperidine-1-carboxylic acid
CID 176652743
4-butoxypiperidine-1-carboxylic acid
CID 69380286
2-[1-(pent-4-enylcarbamoyl)piperidin-4-yl]oxyacetic acid
CID 114264997
4-(2-carboxyethoxy)piperidine-1-carboxylic acid
CID 154257989
(3S)-N-[(2R)-but-3-en-2-yl]-3-(2-methoxyethoxy)pyrrolidine-1-carboxamide
CID 99856849
3-(cyclopropylmethoxy)-N-prop-2-enylpyrrolidine-1-carboxamide
CID 121197691
tert-butyl 3-prop-2-enoxypyrrolidine-1-carboxylate;ethane
CID 145330639
2-(1-but-3-enoylpiperidin-4-yl)oxyacetic acid
CID 63870553

Frequently Asked Questions

What is the IUPAC name of 3-hept-6-enoxypyrrolidine-1-carboxylic acid?
The IUPAC name of 3-hept-6-enoxypyrrolidine-1-carboxylic acid (CID 175825643) is 3-hept-6-enoxypyrrolidine-1-carboxylic acid.
What is the SMILES notation for 3-hept-6-enoxypyrrolidine-1-carboxylic acid?
The canonical SMILES for 3-hept-6-enoxypyrrolidine-1-carboxylic acid is C=CCCCCCOC1CCN(C(=O)O)C1.
What is the InChIKey of 3-hept-6-enoxypyrrolidine-1-carboxylic acid?
The InChIKey is BUYYCMCXCUCTCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO3/c1-2-3-4-5-6-9-16-11-7-8-13(10-11)12(14)15/h2,11H,1,3-10H2,(H,14,15).
What are the key properties of 3-hept-6-enoxypyrrolidine-1-carboxylic acid?
3-hept-6-enoxypyrrolidine-1-carboxylic acid has a molecular weight of 227.30 g/mol, XLogP of 2.50, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hept-6-enoxypyrrolidine-1-carboxylic acid is sourced from PubChem (CID 175825643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).