4-[(4-hydroxypyrrolidine-2-carbonyl)amino]-2,2,3-trimethylcyclohexane-1-carboxylic acid

C15H26N2O4 — CID 102629347

IUPAC4-[(4-hydroxypyrrolidine-2-carbonyl)amino]-2,2,3-trimethylcyclohexane-1-carboxylic acid
SMILESCC1C(NC(=O)C2CC(O)CN2)CCC(C(=O)O)C1(C)C
InChIInChI=1S/C15H26N2O4/c1-8-11(5-4-10(14(20)21)15(8,2)3)17-13(19)12-6-9(18)7-16-12/h8-12,16,18H,4-7H2,1-3H3,(H,17,19)(H,20,21)
InChIKeyQSXLVFGMQUFDCK-UHFFFAOYSA-N
MW298.38 g/mol
LogP0.35
Rot. Bonds3

About 4-[(4-hydroxypyrrolidine-2-carbonyl)amino]-2,2,3-trimethylcyclohexane-1-carboxylic acid

4-[(4-hydroxypyrrolidine-2-carbonyl)amino]-2,2,3-trimethylcyclohexane-1-carboxylic acid (PubChem CID 102629347) has the molecular formula C15H26N2O4 and a molecular weight of 298.38 g/mol. Its IUPAC name is 4-[(4-hydroxypyrrolidine-2-carbonyl)amino]-2,2,3-trimethylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[(4-hydroxypyrrolidine-2-carbonyl)amino]-2,2,3-trimethylcyclohexane-1-carboxylic acid
PubChem CID102629347
Molecular FormulaC15H26N2O4
Molecular Weight298.38 g/mol
Exact Mass298.19
IUPAC Name4-[(4-hydroxypyrrolidine-2-carbonyl)amino]-2,2,3-trimethylcyclohexane-1-carboxylic acid
SMILESCC1C(NC(=O)C2CC(O)CN2)CCC(C(=O)O)C1(C)C
InChIInChI=1S/C15H26N2O4/c1-8-11(5-4-10(14(20)21)15(8,2)3)17-13(19)12-6-9(18)7-16-12/h8-12,16,18H,4-7H2,1-3H3,(H,17,19)(H,20,21)
InChIKeyQSXLVFGMQUFDCK-UHFFFAOYSA-N
XLogP0.35
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 50.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-hydroxypyrrolidine-2-carbonyl)amino]-2,2,3-trimethylcyclohexane-1-carboxylic acid?
The IUPAC name of 4-[(4-hydroxypyrrolidine-2-carbonyl)amino]-2,2,3-trimethylcyclohexane-1-carboxylic acid (CID 102629347) is 4-[(4-hydroxypyrrolidine-2-carbonyl)amino]-2,2,3-trimethylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[(4-hydroxypyrrolidine-2-carbonyl)amino]-2,2,3-trimethylcyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[(4-hydroxypyrrolidine-2-carbonyl)amino]-2,2,3-trimethylcyclohexane-1-carboxylic acid is CC1C(NC(=O)C2CC(O)CN2)CCC(C(=O)O)C1(C)C.
What is the InChIKey of 4-[(4-hydroxypyrrolidine-2-carbonyl)amino]-2,2,3-trimethylcyclohexane-1-carboxylic acid?
The InChIKey is QSXLVFGMQUFDCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2O4/c1-8-11(5-4-10(14(20)21)15(8,2)3)17-13(19)12-6-9(18)7-16-12/h8-12,16,18H,4-7H2,1-3H3,(H,17,19)(H,20,21).
What are the key properties of 4-[(4-hydroxypyrrolidine-2-carbonyl)amino]-2,2,3-trimethylcyclohexane-1-carboxylic acid?
4-[(4-hydroxypyrrolidine-2-carbonyl)amino]-2,2,3-trimethylcyclohexane-1-carboxylic acid has a molecular weight of 298.38 g/mol, XLogP of 0.35, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-hydroxypyrrolidine-2-carbonyl)amino]-2,2,3-trimethylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 102629347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).