4-[[3-(2-methylpropoxy)pyrrolidine-1-carbonyl]amino]cyclohexane-1-carboxylic acid

C16H28N2O4 — CID 122024360

IUPAC4-[[3-(2-methylpropoxy)pyrrolidine-1-carbonyl]amino]cyclohexane-1-carboxylic acid
SMILESCC(C)COC1CCN(C(=O)NC2CCC(C(=O)O)CC2)C1
InChIInChI=1S/C16H28N2O4/c1-11(2)10-22-14-7-8-18(9-14)16(21)17-13-5-3-12(4-6-13)15(19)20/h11-14H,3-10H2,1-2H3,(H,17,21)(H,19,20)
InChIKeyIMBQMDZPKBCECD-UHFFFAOYSA-N
MW312.41 g/mol
LogP2.09
Rot. Bonds5

About 4-[[3-(2-methylpropoxy)pyrrolidine-1-carbonyl]amino]cyclohexane-1-carboxylic acid

4-[[3-(2-methylpropoxy)pyrrolidine-1-carbonyl]amino]cyclohexane-1-carboxylic acid (PubChem CID 122024360) has the molecular formula C16H28N2O4 and a molecular weight of 312.41 g/mol. Its IUPAC name is 4-[[3-(2-methylpropoxy)pyrrolidine-1-carbonyl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[3-(2-methylpropoxy)pyrrolidine-1-carbonyl]amino]cyclohexane-1-carboxylic acid
PubChem CID122024360
Molecular FormulaC16H28N2O4
Molecular Weight312.41 g/mol
Exact Mass312.20
IUPAC Name4-[[3-(2-methylpropoxy)pyrrolidine-1-carbonyl]amino]cyclohexane-1-carboxylic acid
SMILESCC(C)COC1CCN(C(=O)NC2CCC(C(=O)O)CC2)C1
InChIInChI=1S/C16H28N2O4/c1-11(2)10-22-14-7-8-18(9-14)16(21)17-13-5-3-12(4-6-13)15(19)20/h11-14H,3-10H2,1-2H3,(H,17,21)(H,19,20)
InChIKeyIMBQMDZPKBCECD-UHFFFAOYSA-N
XLogP2.09
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[3-(2-methylpropyl)pyrrolidine-1-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 122023327
2-[ethyl-[3-[[3-(2-methylpropoxy)pyrrolidine-1-carbonyl]amino]cyclobutyl]amino]acetic acid
CID 122026215
cis-(1R,3S)-3-[(3-propoxypiperidine-1-carbonyl)amino]cyclopentane-1-carboxylic acid
CID 106319520
4-[[3-(methoxymethyl)piperidine-1-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 106587983
4-[(4-methoxycarbonyl-3-methylpiperidine-1-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 122024211
3-[(4-methoxypiperidine-1-carbonyl)amino]cyclopentane-1-carboxylic acid
CID 66032810
1-[(3-ethoxycyclobutyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 114120212
2-(cyclopropylmethylamino)-1-[3-(2-methylpropoxy)pyrrolidin-1-yl]ethanone;hydrochloride
CID 119821813
4-[[3-(2-methoxyethyl)azepane-1-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 122023823
4-[(4-carbamoylpiperidine-1-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 61193762
4-[(4-methylazepane-1-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 63626346
cis-(1R,3S)-3-[(4-hydroxy-3-methylpiperidine-1-carbonyl)amino]cyclopentane-1-carboxylic acid
CID 106320203

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(2-methylpropoxy)pyrrolidine-1-carbonyl]amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[3-(2-methylpropoxy)pyrrolidine-1-carbonyl]amino]cyclohexane-1-carboxylic acid (CID 122024360) is 4-[[3-(2-methylpropoxy)pyrrolidine-1-carbonyl]amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[3-(2-methylpropoxy)pyrrolidine-1-carbonyl]amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[3-(2-methylpropoxy)pyrrolidine-1-carbonyl]amino]cyclohexane-1-carboxylic acid is CC(C)COC1CCN(C(=O)NC2CCC(C(=O)O)CC2)C1.
What is the InChIKey of 4-[[3-(2-methylpropoxy)pyrrolidine-1-carbonyl]amino]cyclohexane-1-carboxylic acid?
The InChIKey is IMBQMDZPKBCECD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O4/c1-11(2)10-22-14-7-8-18(9-14)16(21)17-13-5-3-12(4-6-13)15(19)20/h11-14H,3-10H2,1-2H3,(H,17,21)(H,19,20).
What are the key properties of 4-[[3-(2-methylpropoxy)pyrrolidine-1-carbonyl]amino]cyclohexane-1-carboxylic acid?
4-[[3-(2-methylpropoxy)pyrrolidine-1-carbonyl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 312.41 g/mol, XLogP of 2.09, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(2-methylpropoxy)pyrrolidine-1-carbonyl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 122024360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).