methyl 4,8-difluoro-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-6,7-dihydro-5H-cyclopenta[f]benzotriazole-6-carboxylate

C18H22F2N4O4 — CID 167514964

IUPACmethyl 4,8-difluoro-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-6,7-dihydro-5H-cyclopenta[f]benzotriazole-6-carboxylate
SMILESCOC(=O)C1Cc2c(c(F)c3c(nnn3CCNC(=O)OC(C)(C)C)c2F)C1
InChIInChI=1S/C18H22F2N4O4/c1-18(2,3)28-17(26)21-5-6-24-15-13(20)11-8-9(16(25)27-4)7-10(11)12(19)14(15)22-23-24/h9H,5-8H2,1-4H3,(H,21,26)
InChIKeyVPLAMRXRZHVWMK-UHFFFAOYSA-N
MW396.39 g/mol
LogP2.12
Rot. Bonds4

About methyl 4,8-difluoro-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-6,7-dihydro-5H-cyclopenta[f]benzotriazole-6-carboxylate

methyl 4,8-difluoro-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-6,7-dihydro-5H-cyclopenta[f]benzotriazole-6-carboxylate (PubChem CID 167514964) has the molecular formula C18H22F2N4O4 and a molecular weight of 396.39 g/mol. Its IUPAC name is methyl 4,8-difluoro-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-6,7-dihydro-5H-cyclopenta[f]benzotriazole-6-carboxylate.

Molecular Properties

Compound Namemethyl 4,8-difluoro-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-6,7-dihydro-5H-cyclopenta[f]benzotriazole-6-carboxylate
PubChem CID167514964
Molecular FormulaC18H22F2N4O4
Molecular Weight396.39 g/mol
Exact Mass396.16
IUPAC Namemethyl 4,8-difluoro-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-6,7-dihydro-5H-cyclopenta[f]benzotriazole-6-carboxylate
SMILESCOC(=O)C1Cc2c(c(F)c3c(nnn3CCNC(=O)OC(C)(C)C)c2F)C1
InChIInChI=1S/C18H22F2N4O4/c1-18(2,3)28-17(26)21-5-6-24-15-13(20)11-8-9(16(25)27-4)7-10(11)12(19)14(15)22-23-24/h9H,5-8H2,1-4H3,(H,21,26)
InChIKeyVPLAMRXRZHVWMK-UHFFFAOYSA-N
XLogP2.12
TPSA95.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.39
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 4,8-difluoro-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-6,7-dihydro-5H-cyclopenta[f]benzotriazole-6-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl N-[2-(8-fluoro-6-formyl-6,7-dihydro-5H-cyclopenta[f]benzotriazol-1-yl)ethyl]carbamate
CID 167514907
methyl 5-amino-4,7-difluoro-6-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2,3-dihydro-1H-indene-2-carboxylate
CID 167514905
methyl 5-bromo-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]triazole-4-carboxylate
CID 147324568
tert-butyl N-[2-(5-methyltetrazol-2-yl)ethyl]carbamate
CID 90148596
methyl 4-hydroxy-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidine-2-carboxylate
CID 72979082
methyl 3-methyl-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylate
CID 143350904
tert-butyl N-[2-[(1S,5R)-2,4-dioxo-3-azabicyclo[3.2.0]heptan-3-yl]ethyl]carbamate
CID 167260928
tert-butyl N-(2-methyl-2-sulfanylpropyl)carbamate
CID 45092056
methyl (2S)-4-methyl-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]piperazine-2-carboxylate
CID 178014024
methyl 4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]morpholine-3-carboxylate
CID 170994682
tert-butyl N-[2-(4-carbamoyltriazol-1-yl)ethyl]carbamate
CID 126422556
methyl 1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-5-oxopyrrolidine-2-carboxylate
CID 153361350

Frequently Asked Questions

What is the IUPAC name of methyl 4,8-difluoro-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-6,7-dihydro-5H-cyclopenta[f]benzotriazole-6-carboxylate?
The IUPAC name of methyl 4,8-difluoro-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-6,7-dihydro-5H-cyclopenta[f]benzotriazole-6-carboxylate (CID 167514964) is methyl 4,8-difluoro-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-6,7-dihydro-5H-cyclopenta[f]benzotriazole-6-carboxylate.
What is the SMILES notation for methyl 4,8-difluoro-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-6,7-dihydro-5H-cyclopenta[f]benzotriazole-6-carboxylate?
The canonical SMILES for methyl 4,8-difluoro-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-6,7-dihydro-5H-cyclopenta[f]benzotriazole-6-carboxylate is COC(=O)C1Cc2c(c(F)c3c(nnn3CCNC(=O)OC(C)(C)C)c2F)C1.
What is the InChIKey of methyl 4,8-difluoro-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-6,7-dihydro-5H-cyclopenta[f]benzotriazole-6-carboxylate?
The InChIKey is VPLAMRXRZHVWMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F2N4O4/c1-18(2,3)28-17(26)21-5-6-24-15-13(20)11-8-9(16(25)27-4)7-10(11)12(19)14(15)22-23-24/h9H,5-8H2,1-4H3,(H,21,26).
What are the key properties of methyl 4,8-difluoro-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-6,7-dihydro-5H-cyclopenta[f]benzotriazole-6-carboxylate?
methyl 4,8-difluoro-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-6,7-dihydro-5H-cyclopenta[f]benzotriazole-6-carboxylate has a molecular weight of 396.39 g/mol, XLogP of 2.12, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,8-difluoro-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-6,7-dihydro-5H-cyclopenta[f]benzotriazole-6-carboxylate is sourced from PubChem (CID 167514964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).