4-[[1-(3-methylbutanoyl)pyrrolidin-2-yl]methylamino]cyclohexane-1-carboxylic acid

C17H30N2O3 — CID 20738225

IUPAC4-[[1-(3-methylbutanoyl)pyrrolidin-2-yl]methylamino]cyclohexane-1-carboxylic acid
SMILESCC(C)CC(=O)N1CCCC1CNC1CCC(C(=O)O)CC1
InChIInChI=1S/C17H30N2O3/c1-12(2)10-16(20)19-9-3-4-15(19)11-18-14-7-5-13(6-8-14)17(21)22/h12-15,18H,3-11H2,1-2H3,(H,21,22)
InChIKeySBWRDVBWGCDMGR-UHFFFAOYSA-N
MW310.44 g/mol
LogP2.26
Rot. Bonds6

About 4-[[1-(3-methylbutanoyl)pyrrolidin-2-yl]methylamino]cyclohexane-1-carboxylic acid

4-[[1-(3-methylbutanoyl)pyrrolidin-2-yl]methylamino]cyclohexane-1-carboxylic acid (PubChem CID 20738225) has the molecular formula C17H30N2O3 and a molecular weight of 310.44 g/mol. Its IUPAC name is 4-[[1-(3-methylbutanoyl)pyrrolidin-2-yl]methylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[1-(3-methylbutanoyl)pyrrolidin-2-yl]methylamino]cyclohexane-1-carboxylic acid
PubChem CID20738225
Molecular FormulaC17H30N2O3
Molecular Weight310.44 g/mol
Exact Mass310.23
IUPAC Name4-[[1-(3-methylbutanoyl)pyrrolidin-2-yl]methylamino]cyclohexane-1-carboxylic acid
SMILESCC(C)CC(=O)N1CCCC1CNC1CCC(C(=O)O)CC1
InChIInChI=1S/C17H30N2O3/c1-12(2)10-16(20)19-9-3-4-15(19)11-18-14-7-5-13(6-8-14)17(21)22/h12-15,18H,3-11H2,1-2H3,(H,21,22)
InChIKeySBWRDVBWGCDMGR-UHFFFAOYSA-N
XLogP2.26
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.44
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-(3-methylbutanoyl)pyrrolidin-2-yl]methylamino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[1-(3-methylbutanoyl)pyrrolidin-2-yl]methylamino]cyclohexane-1-carboxylic acid (CID 20738225) is 4-[[1-(3-methylbutanoyl)pyrrolidin-2-yl]methylamino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[1-(3-methylbutanoyl)pyrrolidin-2-yl]methylamino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[1-(3-methylbutanoyl)pyrrolidin-2-yl]methylamino]cyclohexane-1-carboxylic acid is CC(C)CC(=O)N1CCCC1CNC1CCC(C(=O)O)CC1.
What is the InChIKey of 4-[[1-(3-methylbutanoyl)pyrrolidin-2-yl]methylamino]cyclohexane-1-carboxylic acid?
The InChIKey is SBWRDVBWGCDMGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N2O3/c1-12(2)10-16(20)19-9-3-4-15(19)11-18-14-7-5-13(6-8-14)17(21)22/h12-15,18H,3-11H2,1-2H3,(H,21,22).
What are the key properties of 4-[[1-(3-methylbutanoyl)pyrrolidin-2-yl]methylamino]cyclohexane-1-carboxylic acid?
4-[[1-(3-methylbutanoyl)pyrrolidin-2-yl]methylamino]cyclohexane-1-carboxylic acid has a molecular weight of 310.44 g/mol, XLogP of 2.26, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(3-methylbutanoyl)pyrrolidin-2-yl]methylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 20738225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).