tert-butyl 5-(2-methoxycarbonyl-3-pyridinyl)-1,4-diazepane-1-carboxylate

C17H25N3O4 — CID 170904014

IUPACtert-butyl 5-(2-methoxycarbonyl-3-pyridinyl)-1,4-diazepane-1-carboxylate
SMILESCOC(=O)c1ncccc1C1CCN(C(=O)OC(C)(C)C)CCN1
InChIInChI=1S/C17H25N3O4/c1-17(2,3)24-16(22)20-10-7-13(18-9-11-20)12-6-5-8-19-14(12)15(21)23-4/h5-6,8,13,18H,7,9-11H2,1-4H3
InChIKeyPLCUDLIOTZJYHX-UHFFFAOYSA-N
MW335.40 g/mol
LogP2.14
Rot. Bonds2

About tert-butyl 5-(2-methoxycarbonyl-3-pyridinyl)-1,4-diazepane-1-carboxylate

tert-butyl 5-(2-methoxycarbonyl-3-pyridinyl)-1,4-diazepane-1-carboxylate (PubChem CID 170904014) has the molecular formula C17H25N3O4 and a molecular weight of 335.40 g/mol. Its IUPAC name is tert-butyl 5-(2-methoxycarbonyl-3-pyridinyl)-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-(2-methoxycarbonyl-3-pyridinyl)-1,4-diazepane-1-carboxylate
PubChem CID170904014
Molecular FormulaC17H25N3O4
Molecular Weight335.40 g/mol
Exact Mass335.18
IUPAC Nametert-butyl 5-(2-methoxycarbonyl-3-pyridinyl)-1,4-diazepane-1-carboxylate
SMILESCOC(=O)c1ncccc1C1CCN(C(=O)OC(C)(C)C)CCN1
InChIInChI=1S/C17H25N3O4/c1-17(2,3)24-16(22)20-10-7-13(18-9-11-20)12-6-5-8-19-14(12)15(21)23-4/h5-6,8,13,18H,7,9-11H2,1-4H3
InChIKeyPLCUDLIOTZJYHX-UHFFFAOYSA-N
XLogP2.14
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]carbamoylamino]pyridine-2-carboxylate
CID 139533668
tert-butyl 4-(pyrimidin-2-ylamino)piperidine-1-carboxylate
CID 2763949
tert-butyl 4-pyridin-2-ylpiperidine-1-carboxylate
CID 11108143
tert-butyl 3-(2,3-dichlorophenyl)piperazine-1-carboxylate
CID 71432777
methyl 3-[carbamoyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]pyridine-2-carboxylate
CID 175071093
tert-butyl 4-[[[2-(2-methoxy-3-pyridinyl)acetyl]amino]methyl]piperidine-1-carboxylate
CID 139805161
tert-butyl 3-phenylpiperazine-1-carboxylate
CID 2735358
3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-2-carboxylic acid
CID 131739918
tert-butyl 4-pyrimidin-2-ylsulfinylpiperidine-1-carboxylate
CID 71629995
tert-butyl 4-aminopiperidine-1-carboxylate;2-methylpyridine
CID 153338980
tert-butyl 3-(2-methylsulfanylphenyl)piperazine-1-carboxylate
CID 83806256
tert-butyl (3R,4R)-4-amino-3-(2-methyl-3-pyridinyl)piperidine-1-carboxylate
CID 146402292

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-(2-methoxycarbonyl-3-pyridinyl)-1,4-diazepane-1-carboxylate?
The IUPAC name of tert-butyl 5-(2-methoxycarbonyl-3-pyridinyl)-1,4-diazepane-1-carboxylate (CID 170904014) is tert-butyl 5-(2-methoxycarbonyl-3-pyridinyl)-1,4-diazepane-1-carboxylate.
What is the SMILES notation for tert-butyl 5-(2-methoxycarbonyl-3-pyridinyl)-1,4-diazepane-1-carboxylate?
The canonical SMILES for tert-butyl 5-(2-methoxycarbonyl-3-pyridinyl)-1,4-diazepane-1-carboxylate is COC(=O)c1ncccc1C1CCN(C(=O)OC(C)(C)C)CCN1.
What is the InChIKey of tert-butyl 5-(2-methoxycarbonyl-3-pyridinyl)-1,4-diazepane-1-carboxylate?
The InChIKey is PLCUDLIOTZJYHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O4/c1-17(2,3)24-16(22)20-10-7-13(18-9-11-20)12-6-5-8-19-14(12)15(21)23-4/h5-6,8,13,18H,7,9-11H2,1-4H3.
What are the key properties of tert-butyl 5-(2-methoxycarbonyl-3-pyridinyl)-1,4-diazepane-1-carboxylate?
tert-butyl 5-(2-methoxycarbonyl-3-pyridinyl)-1,4-diazepane-1-carboxylate has a molecular weight of 335.40 g/mol, XLogP of 2.14, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-(2-methoxycarbonyl-3-pyridinyl)-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 170904014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).