1-[[2-(hydroxymethyl)-3-methylpyrrolidine-1-carbonyl]amino]-3-methylcyclohexane-1-carboxylic acid

C15H26N2O4 — CID 102783217

IUPAC1-[[2-(hydroxymethyl)-3-methylpyrrolidine-1-carbonyl]amino]-3-methylcyclohexane-1-carboxylic acid
SMILESCC1CCCC(NC(=O)N2CCC(C)C2CO)(C(=O)O)C1
InChIInChI=1S/C15H26N2O4/c1-10-4-3-6-15(8-10,13(19)20)16-14(21)17-7-5-11(2)12(17)9-18/h10-12,18H,3-9H2,1-2H3,(H,16,21)(H,19,20)
InChIKeyDVNTXZWIBVNZCW-UHFFFAOYSA-N
MW298.38 g/mol
LogP1.43
Rot. Bonds3

About 1-[[2-(hydroxymethyl)-3-methylpyrrolidine-1-carbonyl]amino]-3-methylcyclohexane-1-carboxylic acid

1-[[2-(hydroxymethyl)-3-methylpyrrolidine-1-carbonyl]amino]-3-methylcyclohexane-1-carboxylic acid (PubChem CID 102783217) has the molecular formula C15H26N2O4 and a molecular weight of 298.38 g/mol. Its IUPAC name is 1-[[2-(hydroxymethyl)-3-methylpyrrolidine-1-carbonyl]amino]-3-methylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[2-(hydroxymethyl)-3-methylpyrrolidine-1-carbonyl]amino]-3-methylcyclohexane-1-carboxylic acid
PubChem CID102783217
Molecular FormulaC15H26N2O4
Molecular Weight298.38 g/mol
Exact Mass298.19
IUPAC Name1-[[2-(hydroxymethyl)-3-methylpyrrolidine-1-carbonyl]amino]-3-methylcyclohexane-1-carboxylic acid
SMILESCC1CCCC(NC(=O)N2CCC(C)C2CO)(C(=O)O)C1
InChIInChI=1S/C15H26N2O4/c1-10-4-3-6-15(8-10,13(19)20)16-14(21)17-7-5-11(2)12(17)9-18/h10-12,18H,3-9H2,1-2H3,(H,16,21)(H,19,20)
InChIKeyDVNTXZWIBVNZCW-UHFFFAOYSA-N
XLogP1.43
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 51.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-(hydroxymethyl)-3-methylpyrrolidine-1-carbonyl]amino]-3-methylcyclohexane-1-carboxylic acid?
The IUPAC name of 1-[[2-(hydroxymethyl)-3-methylpyrrolidine-1-carbonyl]amino]-3-methylcyclohexane-1-carboxylic acid (CID 102783217) is 1-[[2-(hydroxymethyl)-3-methylpyrrolidine-1-carbonyl]amino]-3-methylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[[2-(hydroxymethyl)-3-methylpyrrolidine-1-carbonyl]amino]-3-methylcyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[[2-(hydroxymethyl)-3-methylpyrrolidine-1-carbonyl]amino]-3-methylcyclohexane-1-carboxylic acid is CC1CCCC(NC(=O)N2CCC(C)C2CO)(C(=O)O)C1.
What is the InChIKey of 1-[[2-(hydroxymethyl)-3-methylpyrrolidine-1-carbonyl]amino]-3-methylcyclohexane-1-carboxylic acid?
The InChIKey is DVNTXZWIBVNZCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2O4/c1-10-4-3-6-15(8-10,13(19)20)16-14(21)17-7-5-11(2)12(17)9-18/h10-12,18H,3-9H2,1-2H3,(H,16,21)(H,19,20).
What are the key properties of 1-[[2-(hydroxymethyl)-3-methylpyrrolidine-1-carbonyl]amino]-3-methylcyclohexane-1-carboxylic acid?
1-[[2-(hydroxymethyl)-3-methylpyrrolidine-1-carbonyl]amino]-3-methylcyclohexane-1-carboxylic acid has a molecular weight of 298.38 g/mol, XLogP of 1.43, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(hydroxymethyl)-3-methylpyrrolidine-1-carbonyl]amino]-3-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 102783217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).