[ethyl-[[(1S,3S,6R)-6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]sulfamoyl] pyrrolidine-1-carboxylate

C19H27FN4O5S — CID 162782275

IUPAC[ethyl-[[(1S,3S,6R)-6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]sulfamoyl] pyrrolidine-1-carboxylate
SMILESCCN(CO[C@H]1CC[C@@]2(c3ncc(F)cn3)C[C@H]2C1)S(=O)(=O)OC(=O)N1CCCC1
InChIInChI=1S/C19H27FN4O5S/c1-2-24(30(26,27)29-18(25)23-7-3-4-8-23)13-28-16-5-6-19(10-14(19)9-16)17-21-11-15(20)12-22-17/h11-12,14,16H,2-10,13H2,1H3/t14-,16+,19-/m1/s1
InChIKeyRQGSLJZGISOYFY-SIXWZSSISA-N
MW442.51 g/mol
LogP2.20
Rot. Bonds7

About [ethyl-[[(1S,3S,6R)-6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]sulfamoyl] pyrrolidine-1-carboxylate

[ethyl-[[(1S,3S,6R)-6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]sulfamoyl] pyrrolidine-1-carboxylate (PubChem CID 162782275) has the molecular formula C19H27FN4O5S and a molecular weight of 442.51 g/mol. Its IUPAC name is [ethyl-[[(1S,3S,6R)-6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]sulfamoyl] pyrrolidine-1-carboxylate.

Molecular Properties

Compound Name[ethyl-[[(1S,3S,6R)-6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]sulfamoyl] pyrrolidine-1-carboxylate
PubChem CID162782275
Molecular FormulaC19H27FN4O5S
Molecular Weight442.51 g/mol
Exact Mass442.17
IUPAC Name[ethyl-[[(1S,3S,6R)-6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]sulfamoyl] pyrrolidine-1-carboxylate
SMILESCCN(CO[C@H]1CC[C@@]2(c3ncc(F)cn3)C[C@H]2C1)S(=O)(=O)OC(=O)N1CCCC1
InChIInChI=1S/C19H27FN4O5S/c1-2-24(30(26,27)29-18(25)23-7-3-4-8-23)13-28-16-5-6-19(10-14(19)9-16)17-21-11-15(20)12-22-17/h11-12,14,16H,2-10,13H2,1H3/t14-,16+,19-/m1/s1
InChIKeyRQGSLJZGISOYFY-SIXWZSSISA-N
XLogP2.20
TPSA101.93 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.51
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [ethyl-[[(1S,3S,6R)-6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]sulfamoyl] pyrrolidine-1-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

US11680060, Example 38
CID 162782330
US11680060, Example 55
CID 162782380
US11680060, Example 161
CID 162782389
US11680060, Example 125
CID 162782391
US11680060, Example 112
CID 162782396
US11680060, Example 118
CID 162782400
US11680060, Example 89
CID 162782409
US11680060, Example 113
CID 162782430
US11680060, Example 59
CID 162782442
US11680060, Example 63
CID 162782446
US11680060, Example 30
CID 162782498
US11680060, Example 100
CID 162782526

Frequently Asked Questions

What is the IUPAC name of [ethyl-[[(1S,3S,6R)-6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]sulfamoyl] pyrrolidine-1-carboxylate?
The IUPAC name of [ethyl-[[(1S,3S,6R)-6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]sulfamoyl] pyrrolidine-1-carboxylate (CID 162782275) is [ethyl-[[(1S,3S,6R)-6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]sulfamoyl] pyrrolidine-1-carboxylate.
What is the SMILES notation for [ethyl-[[(1S,3S,6R)-6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]sulfamoyl] pyrrolidine-1-carboxylate?
The canonical SMILES for [ethyl-[[(1S,3S,6R)-6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]sulfamoyl] pyrrolidine-1-carboxylate is CCN(CO[C@H]1CC[C@@]2(c3ncc(F)cn3)C[C@H]2C1)S(=O)(=O)OC(=O)N1CCCC1.
What is the InChIKey of [ethyl-[[(1S,3S,6R)-6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]sulfamoyl] pyrrolidine-1-carboxylate?
The InChIKey is RQGSLJZGISOYFY-SIXWZSSISA-N. The full InChI is InChI=1S/C19H27FN4O5S/c1-2-24(30(26,27)29-18(25)23-7-3-4-8-23)13-28-16-5-6-19(10-14(19)9-16)17-21-11-15(20)12-22-17/h11-12,14,16H,2-10,13H2,1H3/t14-,16+,19-/m1/s1.
What are the key properties of [ethyl-[[(1S,3S,6R)-6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]sulfamoyl] pyrrolidine-1-carboxylate?
[ethyl-[[(1S,3S,6R)-6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]sulfamoyl] pyrrolidine-1-carboxylate has a molecular weight of 442.51 g/mol, XLogP of 2.20, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [ethyl-[[(1S,3S,6R)-6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]sulfamoyl] pyrrolidine-1-carboxylate is sourced from PubChem (CID 162782275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).