2-[cyclopentyl-(2,4,4-trimethylcyclohexyl)amino]acetic acid

C16H29NO2 — CID 81313655

IUPAC2-[cyclopentyl-(2,4,4-trimethylcyclohexyl)amino]acetic acid
SMILESCC1CC(C)(C)CCC1N(CC(=O)O)C1CCCC1
InChIInChI=1S/C16H29NO2/c1-12-10-16(2,3)9-8-14(12)17(11-15(18)19)13-6-4-5-7-13/h12-14H,4-11H2,1-3H3,(H,18,19)
InChIKeyMNICCLBKLYGMOF-UHFFFAOYSA-N
MW267.41 g/mol
LogP3.53
Rot. Bonds4

About 2-[cyclopentyl-(2,4,4-trimethylcyclohexyl)amino]acetic acid

2-[cyclopentyl-(2,4,4-trimethylcyclohexyl)amino]acetic acid (PubChem CID 81313655) has the molecular formula C16H29NO2 and a molecular weight of 267.41 g/mol. Its IUPAC name is 2-[cyclopentyl-(2,4,4-trimethylcyclohexyl)amino]acetic acid.

Molecular Properties

Compound Name2-[cyclopentyl-(2,4,4-trimethylcyclohexyl)amino]acetic acid
PubChem CID81313655
Molecular FormulaC16H29NO2
Molecular Weight267.41 g/mol
Exact Mass267.22
IUPAC Name2-[cyclopentyl-(2,4,4-trimethylcyclohexyl)amino]acetic acid
SMILESCC1CC(C)(C)CCC1N(CC(=O)O)C1CCCC1
InChIInChI=1S/C16H29NO2/c1-12-10-16(2,3)9-8-14(12)17(11-15(18)19)13-6-4-5-7-13/h12-14H,4-11H2,1-3H3,(H,18,19)
InChIKeyMNICCLBKLYGMOF-UHFFFAOYSA-N
XLogP3.53
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.41
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[cyclopentyl-(2,4,4-trimethylcyclohexyl)amino]acetic acid?
The IUPAC name of 2-[cyclopentyl-(2,4,4-trimethylcyclohexyl)amino]acetic acid (CID 81313655) is 2-[cyclopentyl-(2,4,4-trimethylcyclohexyl)amino]acetic acid.
What is the SMILES notation for 2-[cyclopentyl-(2,4,4-trimethylcyclohexyl)amino]acetic acid?
The canonical SMILES for 2-[cyclopentyl-(2,4,4-trimethylcyclohexyl)amino]acetic acid is CC1CC(C)(C)CCC1N(CC(=O)O)C1CCCC1.
What is the InChIKey of 2-[cyclopentyl-(2,4,4-trimethylcyclohexyl)amino]acetic acid?
The InChIKey is MNICCLBKLYGMOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29NO2/c1-12-10-16(2,3)9-8-14(12)17(11-15(18)19)13-6-4-5-7-13/h12-14H,4-11H2,1-3H3,(H,18,19).
What are the key properties of 2-[cyclopentyl-(2,4,4-trimethylcyclohexyl)amino]acetic acid?
2-[cyclopentyl-(2,4,4-trimethylcyclohexyl)amino]acetic acid has a molecular weight of 267.41 g/mol, XLogP of 3.53, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclopentyl-(2,4,4-trimethylcyclohexyl)amino]acetic acid is sourced from PubChem (CID 81313655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).