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

C14H25NO3 — CID 65080564

IUPAC1-(oxepan-4-yl)-3-propylpyrrolidine-3-carboxylic acid
SMILESCCCC1(C(=O)O)CCN(C2CCCOCC2)C1
InChIInChI=1S/C14H25NO3/c1-2-6-14(13(16)17)7-8-15(11-14)12-4-3-9-18-10-5-12/h12H,2-11H2,1H3,(H,16,17)
InChIKeyACBAMSHPIBLRDR-UHFFFAOYSA-N
MW255.36 g/mol
LogP2.13
Rot. Bonds4

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

1-(oxepan-4-yl)-3-propylpyrrolidine-3-carboxylic acid (PubChem CID 65080564) has the molecular formula C14H25NO3 and a molecular weight of 255.36 g/mol. Its IUPAC name is 1-(oxepan-4-yl)-3-propylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(oxepan-4-yl)-3-propylpyrrolidine-3-carboxylic acid
PubChem CID65080564
Molecular FormulaC14H25NO3
Molecular Weight255.36 g/mol
Exact Mass255.18
IUPAC Name1-(oxepan-4-yl)-3-propylpyrrolidine-3-carboxylic acid
SMILESCCCC1(C(=O)O)CCN(C2CCCOCC2)C1
InChIInChI=1S/C14H25NO3/c1-2-6-14(13(16)17)7-8-15(11-14)12-4-3-9-18-10-5-12/h12H,2-11H2,1H3,(H,16,17)
InChIKeyACBAMSHPIBLRDR-UHFFFAOYSA-N
XLogP2.13
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(oxan-3-yl)-3-propylpyrrolidine-3-carboxylic acid
CID 65069095
1-cycloheptyl-3-propylpiperidine-3-carboxylic acid
CID 65068602
3-ethyl-1-(oxan-4-yl)piperidine-3-carboxylic acid
CID 63936052
1-(3-methylcyclopentyl)-3-propylpyrrolidine-3-carboxylic acid
CID 65068943
3-propyl-1-[4-(trifluoromethyl)cyclohexyl]pyrrolidine-3-carboxylic acid
CID 65069192
1-(4-propan-2-ylcyclohexyl)-3-propylpiperidine-3-carboxylic acid
CID 65069083
1-(2-hydroxycyclopentyl)-3-propylpyrrolidine-3-carboxylic acid
CID 55165781
1-(3-methyloxan-4-yl)-3-propylpiperidine-3-carboxylic acid
CID 114240734
1-[2-(oxolan-2-yl)ethyl]-3-propylpyrrolidine-3-carboxylic acid
CID 65162258
1-(oxan-3-ylcarbamoyl)-3-propylpiperidine-3-carboxylic acid
CID 63361782
1-(4-ethylcyclohexyl)-4-propylpiperidine-4-carboxylic acid
CID 64747380
1-cyclopentyl-4-ethylpiperidine-4-carboxylic acid
CID 63126612

Frequently Asked Questions

What is the IUPAC name of 1-(oxepan-4-yl)-3-propylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(oxepan-4-yl)-3-propylpyrrolidine-3-carboxylic acid (CID 65080564) is 1-(oxepan-4-yl)-3-propylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(oxepan-4-yl)-3-propylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(oxepan-4-yl)-3-propylpyrrolidine-3-carboxylic acid is CCCC1(C(=O)O)CCN(C2CCCOCC2)C1.
What is the InChIKey of 1-(oxepan-4-yl)-3-propylpyrrolidine-3-carboxylic acid?
The InChIKey is ACBAMSHPIBLRDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO3/c1-2-6-14(13(16)17)7-8-15(11-14)12-4-3-9-18-10-5-12/h12H,2-11H2,1H3,(H,16,17).
What are the key properties of 1-(oxepan-4-yl)-3-propylpyrrolidine-3-carboxylic acid?
1-(oxepan-4-yl)-3-propylpyrrolidine-3-carboxylic acid has a molecular weight of 255.36 g/mol, XLogP of 2.13, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(oxepan-4-yl)-3-propylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 65080564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).