methyl 3-(adamantane-1-carbonylamino)-1H-pyrrole-2-carboxylate

C17H22N2O3 — CID 155568851

IUPACmethyl 3-(adamantane-1-carbonylamino)-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1[nH]ccc1NC(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H22N2O3/c1-22-15(20)14-13(2-3-18-14)19-16(21)17-7-10-4-11(8-17)6-12(5-10)9-17/h2-3,10-12,18H,4-9H2,1H3,(H,19,21)
InChIKeyMZLQHYLADMSPOH-UHFFFAOYSA-N
MW302.37 g/mol
LogP2.96
Rot. Bonds3

About methyl 3-(adamantane-1-carbonylamino)-1H-pyrrole-2-carboxylate

methyl 3-(adamantane-1-carbonylamino)-1H-pyrrole-2-carboxylate (PubChem CID 155568851) has the molecular formula C17H22N2O3 and a molecular weight of 302.37 g/mol. Its IUPAC name is methyl 3-(adamantane-1-carbonylamino)-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-(adamantane-1-carbonylamino)-1H-pyrrole-2-carboxylate
PubChem CID155568851
Molecular FormulaC17H22N2O3
Molecular Weight302.37 g/mol
Exact Mass302.16
IUPAC Namemethyl 3-(adamantane-1-carbonylamino)-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1[nH]ccc1NC(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H22N2O3/c1-22-15(20)14-13(2-3-18-14)19-16(21)17-7-10-4-11(8-17)6-12(5-10)9-17/h2-3,10-12,18H,4-9H2,1H3,(H,19,21)
InChIKeyMZLQHYLADMSPOH-UHFFFAOYSA-N
XLogP2.96
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze methyl 3-(adamantane-1-carbonylamino)-1H-pyrrole-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 3-(adamantane-1-carbonylamino)-1H-pyrrole-2-carboxylate?
The IUPAC name of methyl 3-(adamantane-1-carbonylamino)-1H-pyrrole-2-carboxylate (CID 155568851) is methyl 3-(adamantane-1-carbonylamino)-1H-pyrrole-2-carboxylate.
What is the SMILES notation for methyl 3-(adamantane-1-carbonylamino)-1H-pyrrole-2-carboxylate?
The canonical SMILES for methyl 3-(adamantane-1-carbonylamino)-1H-pyrrole-2-carboxylate is COC(=O)c1[nH]ccc1NC(=O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of methyl 3-(adamantane-1-carbonylamino)-1H-pyrrole-2-carboxylate?
The InChIKey is MZLQHYLADMSPOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O3/c1-22-15(20)14-13(2-3-18-14)19-16(21)17-7-10-4-11(8-17)6-12(5-10)9-17/h2-3,10-12,18H,4-9H2,1H3,(H,19,21).
What are the key properties of methyl 3-(adamantane-1-carbonylamino)-1H-pyrrole-2-carboxylate?
methyl 3-(adamantane-1-carbonylamino)-1H-pyrrole-2-carboxylate has a molecular weight of 302.37 g/mol, XLogP of 2.96, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(adamantane-1-carbonylamino)-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 155568851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).