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

C16H28N2O3 — CID 63782669

IUPAC4-[3-(diethylamino)pyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid
SMILESCCN(CC)C1CCN(C(=O)C2CCC(C(=O)O)CC2)C1
InChIInChI=1S/C16H28N2O3/c1-3-17(4-2)14-9-10-18(11-14)15(19)12-5-7-13(8-6-12)16(20)21/h12-14H,3-11H2,1-2H3,(H,20,21)
InChIKeyHITIHHUSOQHXNC-UHFFFAOYSA-N
MW296.41 g/mol
LogP1.82
Rot. Bonds5

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

4-[3-(diethylamino)pyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid (PubChem CID 63782669) has the molecular formula C16H28N2O3 and a molecular weight of 296.41 g/mol. Its IUPAC name is 4-[3-(diethylamino)pyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[3-(diethylamino)pyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid
PubChem CID63782669
Molecular FormulaC16H28N2O3
Molecular Weight296.41 g/mol
Exact Mass296.21
IUPAC Name4-[3-(diethylamino)pyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid
SMILESCCN(CC)C1CCN(C(=O)C2CCC(C(=O)O)CC2)C1
InChIInChI=1S/C16H28N2O3/c1-3-17(4-2)14-9-10-18(11-14)15(19)12-5-7-13(8-6-12)16(20)21/h12-14H,3-11H2,1-2H3,(H,20,21)
InChIKeyHITIHHUSOQHXNC-UHFFFAOYSA-N
XLogP1.82
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 ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-(diethylamino)pyrrolidin-1-yl]-2-oxoacetic acid
CID 63175274
2-[3-(diethylamino)pyrrolidine-1-carbonyl]-4-methylcyclopentane-1-carboxylic acid
CID 114390981
[3-(aminomethyl)cyclohexyl]-[3-(diethylamino)pyrrolidin-1-yl]methanone
CID 63175176
4-(4-ethyl-3-methylpiperazine-1-carbonyl)cyclohexane-1-carboxylic acid
CID 63783355
(3-amino-4-ethylpiperidin-1-yl)-cyclopropylmethanone
CID 165441018
[3-(diethylamino)pyrrolidin-1-yl]-(1-propan-2-ylpyrrolidin-2-yl)methanone
CID 154844605
[3-(diethylamino)pyrrolidin-1-yl]-(1,3-thiazolidin-4-yl)methanone
CID 63166761
[3-(diethylamino)pyrrolidin-1-yl]-(5-methylpiperazin-2-yl)methanone
CID 63524790
4-[3-(diethylamino)pyrrolidine-1-carbonyl]benzoic acid
CID 63175319
2-[1-[3-(diethylamino)pyrrolidine-1-carbonyl]azetidin-3-yl]acetic acid
CID 64618080
1-[3-(diethylamino)pyrrolidin-1-yl]-2-ethoxyethanone
CID 64592292
ethyl 2-[3-(diethylamino)pyrrolidin-1-yl]-2-oxoacetate
CID 63174646

Frequently Asked Questions

What is the IUPAC name of 4-[3-(diethylamino)pyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[3-(diethylamino)pyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid (CID 63782669) is 4-[3-(diethylamino)pyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[3-(diethylamino)pyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[3-(diethylamino)pyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid is CCN(CC)C1CCN(C(=O)C2CCC(C(=O)O)CC2)C1.
What is the InChIKey of 4-[3-(diethylamino)pyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid?
The InChIKey is HITIHHUSOQHXNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O3/c1-3-17(4-2)14-9-10-18(11-14)15(19)12-5-7-13(8-6-12)16(20)21/h12-14H,3-11H2,1-2H3,(H,20,21).
What are the key properties of 4-[3-(diethylamino)pyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid?
4-[3-(diethylamino)pyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid has a molecular weight of 296.41 g/mol, XLogP of 1.82, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(diethylamino)pyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 63782669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).