2-[3-(azepan-1-yl)-1-propan-2-ylpyrrolidin-3-yl]acetic acid

C15H28N2O2 — CID 64527717

IUPAC2-[3-(azepan-1-yl)-1-propan-2-ylpyrrolidin-3-yl]acetic acid
SMILESCC(C)N1CCC(CC(=O)O)(N2CCCCCC2)C1
InChIInChI=1S/C15H28N2O2/c1-13(2)16-10-7-15(12-16,11-14(18)19)17-8-5-3-4-6-9-17/h13H,3-12H2,1-2H3,(H,18,19)
InChIKeyRILBBCSNFOONLT-UHFFFAOYSA-N
MW268.40 g/mol
LogP2.19
Rot. Bonds4

About 2-[3-(azepan-1-yl)-1-propan-2-ylpyrrolidin-3-yl]acetic acid

2-[3-(azepan-1-yl)-1-propan-2-ylpyrrolidin-3-yl]acetic acid (PubChem CID 64527717) has the molecular formula C15H28N2O2 and a molecular weight of 268.40 g/mol. Its IUPAC name is 2-[3-(azepan-1-yl)-1-propan-2-ylpyrrolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[3-(azepan-1-yl)-1-propan-2-ylpyrrolidin-3-yl]acetic acid
PubChem CID64527717
Molecular FormulaC15H28N2O2
Molecular Weight268.40 g/mol
Exact Mass268.22
IUPAC Name2-[3-(azepan-1-yl)-1-propan-2-ylpyrrolidin-3-yl]acetic acid
SMILESCC(C)N1CCC(CC(=O)O)(N2CCCCCC2)C1
InChIInChI=1S/C15H28N2O2/c1-13(2)16-10-7-15(12-16,11-14(18)19)17-8-5-3-4-6-9-17/h13H,3-12H2,1-2H3,(H,18,19)
InChIKeyRILBBCSNFOONLT-UHFFFAOYSA-N
XLogP2.19
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.40
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(1-pyrrolidin-1-ylcyclopropyl)acetic acid
CID 83682736
2-[1-(azepan-1-yl)-4-propan-2-ylcyclohexyl]acetic acid
CID 64529282
2-[3-(dimethylamino)-1-propan-2-ylpyrrolidin-3-yl]acetic acid
CID 64528744
2-[1-(azepan-1-yl)-4-methylcyclohexyl]acetic acid
CID 64527329
2-(3,3,5,5-tetramethyl-1-piperidin-1-ylcyclohexyl)acetic acid
CID 103961374
2-[3-(azepan-1-yl)azetidin-3-yl]acetic acid
CID 107141430
2-(4-hydroxy-1-propan-2-ylpiperidin-4-yl)acetic acid
CID 62395408
[3-(3-azaspiro[5.5]undecan-3-yl)-1-propan-2-ylpyrrolidin-3-yl]methanamine
CID 62937205
2-(3-piperidin-1-ylthiolan-3-yl)acetic acid
CID 64527014
2-[3-(azepan-1-yl)-1,5-dimethylpyrrolidin-3-yl]acetic acid
CID 81467227
[1-propan-2-yl-4-(4-propan-2-ylpiperazin-1-yl)piperidin-4-yl]methanol
CID 176725141
2-[4-(azepan-1-yl)-2,2-dimethyloxan-4-yl]acetic acid
CID 64526749

Frequently Asked Questions

What is the IUPAC name of 2-[3-(azepan-1-yl)-1-propan-2-ylpyrrolidin-3-yl]acetic acid?
The IUPAC name of 2-[3-(azepan-1-yl)-1-propan-2-ylpyrrolidin-3-yl]acetic acid (CID 64527717) is 2-[3-(azepan-1-yl)-1-propan-2-ylpyrrolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[3-(azepan-1-yl)-1-propan-2-ylpyrrolidin-3-yl]acetic acid?
The canonical SMILES for 2-[3-(azepan-1-yl)-1-propan-2-ylpyrrolidin-3-yl]acetic acid is CC(C)N1CCC(CC(=O)O)(N2CCCCCC2)C1.
What is the InChIKey of 2-[3-(azepan-1-yl)-1-propan-2-ylpyrrolidin-3-yl]acetic acid?
The InChIKey is RILBBCSNFOONLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2O2/c1-13(2)16-10-7-15(12-16,11-14(18)19)17-8-5-3-4-6-9-17/h13H,3-12H2,1-2H3,(H,18,19).
What are the key properties of 2-[3-(azepan-1-yl)-1-propan-2-ylpyrrolidin-3-yl]acetic acid?
2-[3-(azepan-1-yl)-1-propan-2-ylpyrrolidin-3-yl]acetic acid has a molecular weight of 268.40 g/mol, XLogP of 2.19, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(azepan-1-yl)-1-propan-2-ylpyrrolidin-3-yl]acetic acid is sourced from PubChem (CID 64527717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).