1-(oxepan-4-yl)pyrrolidine-3-carboxylic acid

C11H19NO3 — CID 65080671

IUPAC1-(oxepan-4-yl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CCN(C2CCCOCC2)C1
InChIInChI=1S/C11H19NO3/c13-11(14)9-3-5-12(8-9)10-2-1-6-15-7-4-10/h9-10H,1-8H2,(H,13,14)
InChIKeyOTWSYARXDITFAC-UHFFFAOYSA-N
MW213.28 g/mol
LogP0.96
Rot. Bonds2

About 1-(oxepan-4-yl)pyrrolidine-3-carboxylic acid

1-(oxepan-4-yl)pyrrolidine-3-carboxylic acid (PubChem CID 65080671) has the molecular formula C11H19NO3 and a molecular weight of 213.28 g/mol. Its IUPAC name is 1-(oxepan-4-yl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(oxepan-4-yl)pyrrolidine-3-carboxylic acid
PubChem CID65080671
Molecular FormulaC11H19NO3
Molecular Weight213.28 g/mol
Exact Mass213.14
IUPAC Name1-(oxepan-4-yl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CCN(C2CCCOCC2)C1
InChIInChI=1S/C11H19NO3/c13-11(14)9-3-5-12(8-9)10-2-1-6-15-7-4-10/h9-10H,1-8H2,(H,13,14)
InChIKeyOTWSYARXDITFAC-UHFFFAOYSA-N
XLogP0.96
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(oxolan-3-yl)piperidine-3-carboxylic acid
CID 63557363
1-methylsulfonyl-4-(oxan-4-yl)-1,4-diazepane-6-carboxylic acid
CID 66510031
(4R)-oxepane-4-carboxylic acid
CID 72698896
4-(oxepan-4-yl)morpholine
CID 131201603
4-morpholin-4-ylcyclohexane-1-carboxylic acid
CID 23062598
1-(1-cyclopropylpyrrolidin-3-yl)piperidine-4-carboxylic acid
CID 65056040
methyl 1-(oxan-3-yl)pyrrolidine-3-carboxylate
CID 103738651
4-(1-cyclopentylpiperidin-4-yl)morpholine;oxalic acid
CID 17369368
(2R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizine-2-carboxylic acid
CID 98202645
[1-(oxan-4-yl)pyrrolidin-3-yl]methylcarbamic acid
CID 67502447
1-(3-morpholin-4-ylpyrrolidine-1-carbonyl)pyrrolidine-3-carboxylic acid
CID 63550050
2-methyl-1-(oxan-4-yl)piperidine-4-carboxylic acid
CID 106745187

Frequently Asked Questions

What is the IUPAC name of 1-(oxepan-4-yl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(oxepan-4-yl)pyrrolidine-3-carboxylic acid (CID 65080671) is 1-(oxepan-4-yl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(oxepan-4-yl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(oxepan-4-yl)pyrrolidine-3-carboxylic acid is O=C(O)C1CCN(C2CCCOCC2)C1.
What is the InChIKey of 1-(oxepan-4-yl)pyrrolidine-3-carboxylic acid?
The InChIKey is OTWSYARXDITFAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO3/c13-11(14)9-3-5-12(8-9)10-2-1-6-15-7-4-10/h9-10H,1-8H2,(H,13,14).
What are the key properties of 1-(oxepan-4-yl)pyrrolidine-3-carboxylic acid?
1-(oxepan-4-yl)pyrrolidine-3-carboxylic acid has a molecular weight of 213.28 g/mol, XLogP of 0.96, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(oxepan-4-yl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 65080671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).