4-[[(1-cyclopropyl-5-methylpyrrolidin-3-yl)amino]methyl]cyclohexane-1-carboxylic acid

C16H28N2O2 — CID 104964096

IUPAC4-[[(1-cyclopropyl-5-methylpyrrolidin-3-yl)amino]methyl]cyclohexane-1-carboxylic acid
SMILESCC1CC(NCC2CCC(C(=O)O)CC2)CN1C1CC1
InChIInChI=1S/C16H28N2O2/c1-11-8-14(10-18(11)15-6-7-15)17-9-12-2-4-13(5-3-12)16(19)20/h11-15,17H,2-10H2,1H3,(H,19,20)
InChIKeySQHIKTFSDWZOEK-UHFFFAOYSA-N
MW280.41 g/mol
LogP2.09
Rot. Bonds5

About 4-[[(1-cyclopropyl-5-methylpyrrolidin-3-yl)amino]methyl]cyclohexane-1-carboxylic acid

4-[[(1-cyclopropyl-5-methylpyrrolidin-3-yl)amino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 104964096) has the molecular formula C16H28N2O2 and a molecular weight of 280.41 g/mol. Its IUPAC name is 4-[[(1-cyclopropyl-5-methylpyrrolidin-3-yl)amino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[(1-cyclopropyl-5-methylpyrrolidin-3-yl)amino]methyl]cyclohexane-1-carboxylic acid
PubChem CID104964096
Molecular FormulaC16H28N2O2
Molecular Weight280.41 g/mol
Exact Mass280.22
IUPAC Name4-[[(1-cyclopropyl-5-methylpyrrolidin-3-yl)amino]methyl]cyclohexane-1-carboxylic acid
SMILESCC1CC(NCC2CCC(C(=O)O)CC2)CN1C1CC1
InChIInChI=1S/C16H28N2O2/c1-11-8-14(10-18(11)15-6-7-15)17-9-12-2-4-13(5-3-12)16(19)20/h11-15,17H,2-10H2,1H3,(H,19,20)
InChIKeySQHIKTFSDWZOEK-UHFFFAOYSA-N
XLogP2.09
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.41
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1-cyclopropyl-5-methylpyrrolidin-3-yl)amino]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[(1-cyclopropyl-5-methylpyrrolidin-3-yl)amino]methyl]cyclohexane-1-carboxylic acid (CID 104964096) is 4-[[(1-cyclopropyl-5-methylpyrrolidin-3-yl)amino]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[(1-cyclopropyl-5-methylpyrrolidin-3-yl)amino]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[(1-cyclopropyl-5-methylpyrrolidin-3-yl)amino]methyl]cyclohexane-1-carboxylic acid is CC1CC(NCC2CCC(C(=O)O)CC2)CN1C1CC1.
What is the InChIKey of 4-[[(1-cyclopropyl-5-methylpyrrolidin-3-yl)amino]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is SQHIKTFSDWZOEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O2/c1-11-8-14(10-18(11)15-6-7-15)17-9-12-2-4-13(5-3-12)16(19)20/h11-15,17H,2-10H2,1H3,(H,19,20).
What are the key properties of 4-[[(1-cyclopropyl-5-methylpyrrolidin-3-yl)amino]methyl]cyclohexane-1-carboxylic acid?
4-[[(1-cyclopropyl-5-methylpyrrolidin-3-yl)amino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 280.41 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-[[(1-cyclopropyl-5-methylpyrrolidin-3-yl)amino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 104964096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).