2-[1-[(4-ethylcyclohexyl)-methylcarbamoyl]pyrrolidin-2-yl]acetic acid

C16H28N2O3 — CID 61449491

IUPAC2-[1-[(4-ethylcyclohexyl)-methylcarbamoyl]pyrrolidin-2-yl]acetic acid
SMILESCCC1CCC(N(C)C(=O)N2CCCC2CC(=O)O)CC1
InChIInChI=1S/C16H28N2O3/c1-3-12-6-8-13(9-7-12)17(2)16(21)18-10-4-5-14(18)11-15(19)20/h12-14H,3-11H2,1-2H3,(H,19,20)
InChIKeyWAIRHTKXOBTNTI-UHFFFAOYSA-N
MW296.41 g/mol
LogP2.95
Rot. Bonds4

About 2-[1-[(4-ethylcyclohexyl)-methylcarbamoyl]pyrrolidin-2-yl]acetic acid

2-[1-[(4-ethylcyclohexyl)-methylcarbamoyl]pyrrolidin-2-yl]acetic acid (PubChem CID 61449491) has the molecular formula C16H28N2O3 and a molecular weight of 296.41 g/mol. Its IUPAC name is 2-[1-[(4-ethylcyclohexyl)-methylcarbamoyl]pyrrolidin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[(4-ethylcyclohexyl)-methylcarbamoyl]pyrrolidin-2-yl]acetic acid
PubChem CID61449491
Molecular FormulaC16H28N2O3
Molecular Weight296.41 g/mol
Exact Mass296.21
IUPAC Name2-[1-[(4-ethylcyclohexyl)-methylcarbamoyl]pyrrolidin-2-yl]acetic acid
SMILESCCC1CCC(N(C)C(=O)N2CCCC2CC(=O)O)CC1
InChIInChI=1S/C16H28N2O3/c1-3-12-6-8-13(9-7-12)17(2)16(21)18-10-4-5-14(18)11-15(19)20/h12-14H,3-11H2,1-2H3,(H,19,20)
InChIKeyWAIRHTKXOBTNTI-UHFFFAOYSA-N
XLogP2.95
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[1-[1-hydroxypropan-2-yl(methyl)carbamoyl]pyrrolidin-2-yl]acetic acid
CID 104552989
2-[1-[cyclopropylmethyl(propan-2-yl)carbamoyl]pyrrolidin-2-yl]acetic acid
CID 55000168
2-[1-[butyl(cyclopropyl)carbamoyl]piperidin-2-yl]acetic acid
CID 61443667
2-[1-[cyclohexylmethyl(methyl)carbamoyl]piperidin-2-yl]acetic acid
CID 61444100
2-[1-[ethyl(2-methylprop-2-enyl)carbamoyl]pyrrolidin-2-yl]acetic acid
CID 61369802
2-[1-[methyl-[(2-methylcyclopropyl)methyl]carbamoyl]pyrrolidin-2-yl]acetic acid
CID 55257886
2-[1-[methyl(3-methylsulfanylpropyl)carbamoyl]pyrrolidin-2-yl]acetic acid
CID 114237788
2-[1-[2-[cyclopropyl(methyl)amino]ethylcarbamoyl]pyrrolidin-2-yl]acetic acid
CID 62978547
2-[1-[2-methoxyethyl(methyl)carbamoyl]piperidin-2-yl]acetic acid
CID 61428394
4-[(4-ethylcyclohexyl)-methylamino]-4-oxobutanoic acid
CID 54907859
2-[1-(2-cyclopentylacetyl)pyrrolidin-2-yl]acetic acid
CID 61370257
3-[(4-ethylcyclohexyl)-methylamino]-2-methyl-3-oxopropanoic acid
CID 114897738

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(4-ethylcyclohexyl)-methylcarbamoyl]pyrrolidin-2-yl]acetic acid?
The IUPAC name of 2-[1-[(4-ethylcyclohexyl)-methylcarbamoyl]pyrrolidin-2-yl]acetic acid (CID 61449491) is 2-[1-[(4-ethylcyclohexyl)-methylcarbamoyl]pyrrolidin-2-yl]acetic acid.
What is the SMILES notation for 2-[1-[(4-ethylcyclohexyl)-methylcarbamoyl]pyrrolidin-2-yl]acetic acid?
The canonical SMILES for 2-[1-[(4-ethylcyclohexyl)-methylcarbamoyl]pyrrolidin-2-yl]acetic acid is CCC1CCC(N(C)C(=O)N2CCCC2CC(=O)O)CC1.
What is the InChIKey of 2-[1-[(4-ethylcyclohexyl)-methylcarbamoyl]pyrrolidin-2-yl]acetic acid?
The InChIKey is WAIRHTKXOBTNTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O3/c1-3-12-6-8-13(9-7-12)17(2)16(21)18-10-4-5-14(18)11-15(19)20/h12-14H,3-11H2,1-2H3,(H,19,20).
What are the key properties of 2-[1-[(4-ethylcyclohexyl)-methylcarbamoyl]pyrrolidin-2-yl]acetic acid?
2-[1-[(4-ethylcyclohexyl)-methylcarbamoyl]pyrrolidin-2-yl]acetic acid has a molecular weight of 296.41 g/mol, XLogP of 2.95, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(4-ethylcyclohexyl)-methylcarbamoyl]pyrrolidin-2-yl]acetic acid is sourced from PubChem (CID 61449491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).