2-[1-[2-(3,4-dimethylpyrrolidin-1-yl)-2-oxoethyl]cyclohexyl]acetic acid

C16H27NO3 — CID 79188535

IUPAC2-[1-[2-(3,4-dimethylpyrrolidin-1-yl)-2-oxoethyl]cyclohexyl]acetic acid
SMILESCC1CN(C(=O)CC2(CC(=O)O)CCCCC2)CC1C
InChIInChI=1S/C16H27NO3/c1-12-10-17(11-13(12)2)14(18)8-16(9-15(19)20)6-4-3-5-7-16/h12-13H,3-11H2,1-2H3,(H,19,20)
InChIKeyNRUALHUATWVHOK-UHFFFAOYSA-N
MW281.40 g/mol
LogP2.92
Rot. Bonds4

About 2-[1-[2-(3,4-dimethylpyrrolidin-1-yl)-2-oxoethyl]cyclohexyl]acetic acid

2-[1-[2-(3,4-dimethylpyrrolidin-1-yl)-2-oxoethyl]cyclohexyl]acetic acid (PubChem CID 79188535) has the molecular formula C16H27NO3 and a molecular weight of 281.40 g/mol. Its IUPAC name is 2-[1-[2-(3,4-dimethylpyrrolidin-1-yl)-2-oxoethyl]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[1-[2-(3,4-dimethylpyrrolidin-1-yl)-2-oxoethyl]cyclohexyl]acetic acid
PubChem CID79188535
Molecular FormulaC16H27NO3
Molecular Weight281.40 g/mol
Exact Mass281.20
IUPAC Name2-[1-[2-(3,4-dimethylpyrrolidin-1-yl)-2-oxoethyl]cyclohexyl]acetic acid
SMILESCC1CN(C(=O)CC2(CC(=O)O)CCCCC2)CC1C
InChIInChI=1S/C16H27NO3/c1-12-10-17(11-13(12)2)14(18)8-16(9-15(19)20)6-4-3-5-7-16/h12-13H,3-11H2,1-2H3,(H,19,20)
InChIKeyNRUALHUATWVHOK-UHFFFAOYSA-N
XLogP2.92
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1,2,2-Trimethyl-3-(piperidine-1-carbonyl)-cyclopentanecarboxylic acid
CID 3151271
3-(Diethylcarbamoyl)-1,2,2-trimethylcyclopentane-1-carboxylic acid
CID 652114
1,2,2-Trimethyl-3-[(4-methyl-1-piperidinyl)carbonyl]cyclopentanecarboxylic acid
CID 3655007
2-[1-(2-Oxo-2-pyrrolidin-1-ylethyl)cyclohexyl]acetic acid
CID 2421900
2-[1-[2-[Cyclohexyl(methyl)amino]-2-oxoethyl]cyclopentyl]acetic acid
CID 4075760
2-[1-[2-(Diethylamino)-2-oxoethyl]cyclopentyl]acetic acid
CID 3655384
2-[1-[2-[Methyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]cyclohexyl]acetic acid
CID 60890411
2-[1-[2-[Ethyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]cyclohexyl]acetic acid
CID 61603555
2-[1-[2-[Methyl(3,3,3-trifluoropropyl)amino]-2-oxoethyl]cyclohexyl]acetic acid
CID 65533448
2-[1-[2-[2,2-Difluoroethyl(methyl)amino]-2-oxoethyl]cyclohexyl]acetic acid
CID 116314339
3-[3,3-Bis(trifluoromethyl)pyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid
CID 120281970
3-[2,2-Dimethyl-3-(trifluoromethyl)pyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid
CID 121649654

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(3,4-dimethylpyrrolidin-1-yl)-2-oxoethyl]cyclohexyl]acetic acid?
The IUPAC name of 2-[1-[2-(3,4-dimethylpyrrolidin-1-yl)-2-oxoethyl]cyclohexyl]acetic acid (CID 79188535) is 2-[1-[2-(3,4-dimethylpyrrolidin-1-yl)-2-oxoethyl]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[1-[2-(3,4-dimethylpyrrolidin-1-yl)-2-oxoethyl]cyclohexyl]acetic acid?
The canonical SMILES for 2-[1-[2-(3,4-dimethylpyrrolidin-1-yl)-2-oxoethyl]cyclohexyl]acetic acid is CC1CN(C(=O)CC2(CC(=O)O)CCCCC2)CC1C.
What is the InChIKey of 2-[1-[2-(3,4-dimethylpyrrolidin-1-yl)-2-oxoethyl]cyclohexyl]acetic acid?
The InChIKey is NRUALHUATWVHOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO3/c1-12-10-17(11-13(12)2)14(18)8-16(9-15(19)20)6-4-3-5-7-16/h12-13H,3-11H2,1-2H3,(H,19,20).
What are the key properties of 2-[1-[2-(3,4-dimethylpyrrolidin-1-yl)-2-oxoethyl]cyclohexyl]acetic acid?
2-[1-[2-(3,4-dimethylpyrrolidin-1-yl)-2-oxoethyl]cyclohexyl]acetic acid has a molecular weight of 281.40 g/mol, XLogP of 2.92, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(3,4-dimethylpyrrolidin-1-yl)-2-oxoethyl]cyclohexyl]acetic acid is sourced from PubChem (CID 79188535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).