tert-butyl N-[(3R)-3-[3-[4-(5-ethoxy-2-fluorophenyl)-6-methylpyrimidin-2-yl]prop-2-ynyl]-1-methyl-2-oxopyrrolidin-3-yl]carbamate

C26H31FN4O4 — CID 90015138

IUPACtert-butyl N-[(3R)-3-[3-[4-(5-ethoxy-2-fluorophenyl)-6-methylpyrimidin-2-yl]prop-2-ynyl]-1-methyl-2-oxopyrrolidin-3-yl]carbamate
SMILESCCOc1ccc(F)c(-c2cc(C)nc(C#CC[C@@]3(NC(=O)OC(C)(C)C)CCN(C)C3=O)n2)c1
InChIInChI=1S/C26H31FN4O4/c1-7-34-18-10-11-20(27)19(16-18)21-15-17(2)28-22(29-21)9-8-12-26(13-14-31(6)23(26)32)30-24(33)35-25(3,4)5/h10-11,15-16H,7,12-14H2,1-6H3,(H,30,33)/t26-/m1/s1
InChIKeyXXKWTGXPOBMVSO-AREMUKBSSA-N
MW482.56 g/mol
LogP3.86
Rot. Bonds5

About tert-butyl N-[(3R)-3-[3-[4-(5-ethoxy-2-fluorophenyl)-6-methylpyrimidin-2-yl]prop-2-ynyl]-1-methyl-2-oxopyrrolidin-3-yl]carbamate

tert-butyl N-[(3R)-3-[3-[4-(5-ethoxy-2-fluorophenyl)-6-methylpyrimidin-2-yl]prop-2-ynyl]-1-methyl-2-oxopyrrolidin-3-yl]carbamate (PubChem CID 90015138) has the molecular formula C26H31FN4O4 and a molecular weight of 482.56 g/mol. Its IUPAC name is tert-butyl N-[(3R)-3-[3-[4-(5-ethoxy-2-fluorophenyl)-6-methylpyrimidin-2-yl]prop-2-ynyl]-1-methyl-2-oxopyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R)-3-[3-[4-(5-ethoxy-2-fluorophenyl)-6-methylpyrimidin-2-yl]prop-2-ynyl]-1-methyl-2-oxopyrrolidin-3-yl]carbamate
PubChem CID90015138
Molecular FormulaC26H31FN4O4
Molecular Weight482.56 g/mol
Exact Mass482.23
IUPAC Nametert-butyl N-[(3R)-3-[3-[4-(5-ethoxy-2-fluorophenyl)-6-methylpyrimidin-2-yl]prop-2-ynyl]-1-methyl-2-oxopyrrolidin-3-yl]carbamate
SMILESCCOc1ccc(F)c(-c2cc(C)nc(C#CC[C@@]3(NC(=O)OC(C)(C)C)CCN(C)C3=O)n2)c1
InChIInChI=1S/C26H31FN4O4/c1-7-34-18-10-11-20(27)19(16-18)21-15-17(2)28-22(29-21)9-8-12-26(13-14-31(6)23(26)32)30-24(33)35-25(3,4)5/h10-11,15-16H,7,12-14H2,1-6H3,(H,30,33)/t26-/m1/s1
InChIKeyXXKWTGXPOBMVSO-AREMUKBSSA-N
XLogP3.86
TPSA93.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.56
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze tert-butyl N-[(3R)-3-[3-[4-(5-ethoxy-2-fluorophenyl)-6-methylpyrimidin-2-yl]prop-2-ynyl]-1-methyl-2-oxopyrrolidin-3-yl]carbamate 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 tert-butyl N-[(3R)-3-[3-[4-(5-ethoxy-2-fluorophenyl)-6-methylpyrimidin-2-yl]prop-2-ynyl]-1-methyl-2-oxopyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R)-3-[3-[4-(5-ethoxy-2-fluorophenyl)-6-methylpyrimidin-2-yl]prop-2-ynyl]-1-methyl-2-oxopyrrolidin-3-yl]carbamate (CID 90015138) is tert-butyl N-[(3R)-3-[3-[4-(5-ethoxy-2-fluorophenyl)-6-methylpyrimidin-2-yl]prop-2-ynyl]-1-methyl-2-oxopyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R)-3-[3-[4-(5-ethoxy-2-fluorophenyl)-6-methylpyrimidin-2-yl]prop-2-ynyl]-1-methyl-2-oxopyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R)-3-[3-[4-(5-ethoxy-2-fluorophenyl)-6-methylpyrimidin-2-yl]prop-2-ynyl]-1-methyl-2-oxopyrrolidin-3-yl]carbamate is CCOc1ccc(F)c(-c2cc(C)nc(C#CC[C@@]3(NC(=O)OC(C)(C)C)CCN(C)C3=O)n2)c1.
What is the InChIKey of tert-butyl N-[(3R)-3-[3-[4-(5-ethoxy-2-fluorophenyl)-6-methylpyrimidin-2-yl]prop-2-ynyl]-1-methyl-2-oxopyrrolidin-3-yl]carbamate?
The InChIKey is XXKWTGXPOBMVSO-AREMUKBSSA-N. The full InChI is InChI=1S/C26H31FN4O4/c1-7-34-18-10-11-20(27)19(16-18)21-15-17(2)28-22(29-21)9-8-12-26(13-14-31(6)23(26)32)30-24(33)35-25(3,4)5/h10-11,15-16H,7,12-14H2,1-6H3,(H,30,33)/t26-/m1/s1.
What are the key properties of tert-butyl N-[(3R)-3-[3-[4-(5-ethoxy-2-fluorophenyl)-6-methylpyrimidin-2-yl]prop-2-ynyl]-1-methyl-2-oxopyrrolidin-3-yl]carbamate?
tert-butyl N-[(3R)-3-[3-[4-(5-ethoxy-2-fluorophenyl)-6-methylpyrimidin-2-yl]prop-2-ynyl]-1-methyl-2-oxopyrrolidin-3-yl]carbamate has a molecular weight of 482.56 g/mol, XLogP of 3.86, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R)-3-[3-[4-(5-ethoxy-2-fluorophenyl)-6-methylpyrimidin-2-yl]prop-2-ynyl]-1-methyl-2-oxopyrrolidin-3-yl]carbamate is sourced from PubChem (CID 90015138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).