2-[[(4-ethoxycarbonylcyclohexyl)amino]methyl]-4-methylpentanoic acid

C16H29NO4 — CID 122127748

IUPAC2-[[(4-ethoxycarbonylcyclohexyl)amino]methyl]-4-methylpentanoic acid
SMILESCCOC(=O)C1CCC(NCC(CC(C)C)C(=O)O)CC1
InChIInChI=1S/C16H29NO4/c1-4-21-16(20)12-5-7-14(8-6-12)17-10-13(15(18)19)9-11(2)3/h11-14,17H,4-10H2,1-3H3,(H,18,19)
InChIKeyXBEFSVRSHCDNJD-UHFFFAOYSA-N
MW299.41 g/mol
LogP2.44
Rot. Bonds8

About 2-[[(4-ethoxycarbonylcyclohexyl)amino]methyl]-4-methylpentanoic acid

2-[[(4-ethoxycarbonylcyclohexyl)amino]methyl]-4-methylpentanoic acid (PubChem CID 122127748) has the molecular formula C16H29NO4 and a molecular weight of 299.41 g/mol. Its IUPAC name is 2-[[(4-ethoxycarbonylcyclohexyl)amino]methyl]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[[(4-ethoxycarbonylcyclohexyl)amino]methyl]-4-methylpentanoic acid
PubChem CID122127748
Molecular FormulaC16H29NO4
Molecular Weight299.41 g/mol
Exact Mass299.21
IUPAC Name2-[[(4-ethoxycarbonylcyclohexyl)amino]methyl]-4-methylpentanoic acid
SMILESCCOC(=O)C1CCC(NCC(CC(C)C)C(=O)O)CC1
InChIInChI=1S/C16H29NO4/c1-4-21-16(20)12-5-7-14(8-6-12)17-10-13(15(18)19)9-11(2)3/h11-14,17H,4-10H2,1-3H3,(H,18,19)
InChIKeyXBEFSVRSHCDNJD-UHFFFAOYSA-N
XLogP2.44
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.41
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[(4-ethoxycarbonylcyclohexyl)amino]methyl]-4-methylpentanoic acid?
The IUPAC name of 2-[[(4-ethoxycarbonylcyclohexyl)amino]methyl]-4-methylpentanoic acid (CID 122127748) is 2-[[(4-ethoxycarbonylcyclohexyl)amino]methyl]-4-methylpentanoic acid.
What is the SMILES notation for 2-[[(4-ethoxycarbonylcyclohexyl)amino]methyl]-4-methylpentanoic acid?
The canonical SMILES for 2-[[(4-ethoxycarbonylcyclohexyl)amino]methyl]-4-methylpentanoic acid is CCOC(=O)C1CCC(NCC(CC(C)C)C(=O)O)CC1.
What is the InChIKey of 2-[[(4-ethoxycarbonylcyclohexyl)amino]methyl]-4-methylpentanoic acid?
The InChIKey is XBEFSVRSHCDNJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29NO4/c1-4-21-16(20)12-5-7-14(8-6-12)17-10-13(15(18)19)9-11(2)3/h11-14,17H,4-10H2,1-3H3,(H,18,19).
What are the key properties of 2-[[(4-ethoxycarbonylcyclohexyl)amino]methyl]-4-methylpentanoic acid?
2-[[(4-ethoxycarbonylcyclohexyl)amino]methyl]-4-methylpentanoic acid has a molecular weight of 299.41 g/mol, XLogP of 2.44, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4-ethoxycarbonylcyclohexyl)amino]methyl]-4-methylpentanoic acid is sourced from PubChem (CID 122127748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).