tert-butyl 3-(1-phenylmethoxycarbonylpyrrolidin-3-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carboxylate

C23H31N5O4 — CID 127239703

IUPACtert-butyl 3-(1-phenylmethoxycarbonylpyrrolidin-3-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2nnc(C3CCN(C(=O)OCc4ccccc4)C3)n2CC1
InChIInChI=1S/C23H31N5O4/c1-23(2,3)32-22(30)26-12-10-19-24-25-20(28(19)14-13-26)18-9-11-27(15-18)21(29)31-16-17-7-5-4-6-8-17/h4-8,18H,9-16H2,1-3H3
InChIKeyFUMDYUIIMOCRAG-UHFFFAOYSA-N
MW441.53 g/mol
LogP3.20
Rot. Bonds3

About tert-butyl 3-(1-phenylmethoxycarbonylpyrrolidin-3-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carboxylate

tert-butyl 3-(1-phenylmethoxycarbonylpyrrolidin-3-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carboxylate (PubChem CID 127239703) has the molecular formula C23H31N5O4 and a molecular weight of 441.53 g/mol. Its IUPAC name is tert-butyl 3-(1-phenylmethoxycarbonylpyrrolidin-3-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(1-phenylmethoxycarbonylpyrrolidin-3-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carboxylate
PubChem CID127239703
Molecular FormulaC23H31N5O4
Molecular Weight441.53 g/mol
Exact Mass441.24
IUPAC Nametert-butyl 3-(1-phenylmethoxycarbonylpyrrolidin-3-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2nnc(C3CCN(C(=O)OCc4ccccc4)C3)n2CC1
InChIInChI=1S/C23H31N5O4/c1-23(2,3)32-22(30)26-12-10-19-24-25-20(28(19)14-13-26)18-9-11-27(15-18)21(29)31-16-17-7-5-4-6-8-17/h4-8,18H,9-16H2,1-3H3
InChIKeyFUMDYUIIMOCRAG-UHFFFAOYSA-N
XLogP3.20
TPSA89.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.53
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl 3-(1-phenylmethoxycarbonylpyrrolidin-3-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carboxylate with MolForge

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Related Compounds

tert-butyl 4-(1-phenylmethoxycarbonylpyrrolidine-3-carbonyl)-1,4-diazepane-1-carboxylate
CID 54491210
benzyl 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]sulfanylpiperidine-1-carboxylate
CID 129189016
benzyl 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxypiperidine-1-carboxylate
CID 167488852
benzyl 4-[2-hydroxy-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propyl]piperidine-1-carboxylate
CID 177321170
benzyl (3S)-3-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]piperazine-1-carboxylate
CID 68818466
benzyl 4-[1,3-dihydroxy-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propan-2-yl]piperidine-1-carboxylate
CID 177118557
tert-butyl (3R)-3-[(1-phenylmethoxycarbonylpiperidin-4-yl)methylamino]piperidine-1-carboxylate
CID 170459926
tert-butyl (1S,5R)-6-[(4-phenylmethoxycarbonylpiperazin-1-yl)methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 175984588
benzyl 4-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propyl]piperazine-1-carboxylate
CID 166066109
benzyl 4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methyl]piperazine-1-carboxylate
CID 155677833
tert-butyl 4-[3-(1-phenylmethoxycarbonylpiperidin-4-yl)oxypropyl]piperidine-1-carboxylate
CID 166066118
tert-butyl (3R)-3-(2-oxo-2-phenylmethoxyethyl)pyrrolidine-1-carboxylate
CID 58120124

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(1-phenylmethoxycarbonylpyrrolidin-3-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carboxylate?
The IUPAC name of tert-butyl 3-(1-phenylmethoxycarbonylpyrrolidin-3-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carboxylate (CID 127239703) is tert-butyl 3-(1-phenylmethoxycarbonylpyrrolidin-3-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carboxylate.
What is the SMILES notation for tert-butyl 3-(1-phenylmethoxycarbonylpyrrolidin-3-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carboxylate?
The canonical SMILES for tert-butyl 3-(1-phenylmethoxycarbonylpyrrolidin-3-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carboxylate is CC(C)(C)OC(=O)N1CCc2nnc(C3CCN(C(=O)OCc4ccccc4)C3)n2CC1.
What is the InChIKey of tert-butyl 3-(1-phenylmethoxycarbonylpyrrolidin-3-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carboxylate?
The InChIKey is FUMDYUIIMOCRAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O4/c1-23(2,3)32-22(30)26-12-10-19-24-25-20(28(19)14-13-26)18-9-11-27(15-18)21(29)31-16-17-7-5-4-6-8-17/h4-8,18H,9-16H2,1-3H3.
What are the key properties of tert-butyl 3-(1-phenylmethoxycarbonylpyrrolidin-3-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carboxylate?
tert-butyl 3-(1-phenylmethoxycarbonylpyrrolidin-3-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carboxylate has a molecular weight of 441.53 g/mol, XLogP of 3.20, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(1-phenylmethoxycarbonylpyrrolidin-3-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carboxylate is sourced from PubChem (CID 127239703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).