2-[3-(diethylamino)pyrrolidine-1-carbonyl]-4-methylcyclopentane-1-carboxylic acid

C16H28N2O3 — CID 114390981

IUPAC2-[3-(diethylamino)pyrrolidine-1-carbonyl]-4-methylcyclopentane-1-carboxylic acid
SMILESCCN(CC)C1CCN(C(=O)C2CC(C)CC2C(=O)O)C1
InChIInChI=1S/C16H28N2O3/c1-4-17(5-2)12-6-7-18(10-12)15(19)13-8-11(3)9-14(13)16(20)21/h11-14H,4-10H2,1-3H3,(H,20,21)
InChIKeyPXSCROSWRYSGKH-UHFFFAOYSA-N
MW296.41 g/mol
LogP1.68
Rot. Bonds5

About 2-[3-(diethylamino)pyrrolidine-1-carbonyl]-4-methylcyclopentane-1-carboxylic acid

2-[3-(diethylamino)pyrrolidine-1-carbonyl]-4-methylcyclopentane-1-carboxylic acid (PubChem CID 114390981) has the molecular formula C16H28N2O3 and a molecular weight of 296.41 g/mol. Its IUPAC name is 2-[3-(diethylamino)pyrrolidine-1-carbonyl]-4-methylcyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name2-[3-(diethylamino)pyrrolidine-1-carbonyl]-4-methylcyclopentane-1-carboxylic acid
PubChem CID114390981
Molecular FormulaC16H28N2O3
Molecular Weight296.41 g/mol
Exact Mass296.21
IUPAC Name2-[3-(diethylamino)pyrrolidine-1-carbonyl]-4-methylcyclopentane-1-carboxylic acid
SMILESCCN(CC)C1CCN(C(=O)C2CC(C)CC2C(=O)O)C1
InChIInChI=1S/C16H28N2O3/c1-4-17(5-2)12-6-7-18(10-12)15(19)13-8-11(3)9-14(13)16(20)21/h11-14H,4-10H2,1-3H3,(H,20,21)
InChIKeyPXSCROSWRYSGKH-UHFFFAOYSA-N
XLogP1.68
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(diethylamino)pyrrolidine-1-carbonyl]-4-methylcyclopentane-1-carboxylic acid?
The IUPAC name of 2-[3-(diethylamino)pyrrolidine-1-carbonyl]-4-methylcyclopentane-1-carboxylic acid (CID 114390981) is 2-[3-(diethylamino)pyrrolidine-1-carbonyl]-4-methylcyclopentane-1-carboxylic acid.
What is the SMILES notation for 2-[3-(diethylamino)pyrrolidine-1-carbonyl]-4-methylcyclopentane-1-carboxylic acid?
The canonical SMILES for 2-[3-(diethylamino)pyrrolidine-1-carbonyl]-4-methylcyclopentane-1-carboxylic acid is CCN(CC)C1CCN(C(=O)C2CC(C)CC2C(=O)O)C1.
What is the InChIKey of 2-[3-(diethylamino)pyrrolidine-1-carbonyl]-4-methylcyclopentane-1-carboxylic acid?
The InChIKey is PXSCROSWRYSGKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O3/c1-4-17(5-2)12-6-7-18(10-12)15(19)13-8-11(3)9-14(13)16(20)21/h11-14H,4-10H2,1-3H3,(H,20,21).
What are the key properties of 2-[3-(diethylamino)pyrrolidine-1-carbonyl]-4-methylcyclopentane-1-carboxylic acid?
2-[3-(diethylamino)pyrrolidine-1-carbonyl]-4-methylcyclopentane-1-carboxylic acid has a molecular weight of 296.41 g/mol, XLogP of 1.68, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(diethylamino)pyrrolidine-1-carbonyl]-4-methylcyclopentane-1-carboxylic acid is sourced from PubChem (CID 114390981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).