tert-butyl N-[(4-methyl-7-oxo-1,4-diazepan-5-yl)methyl]carbamate

C12H23N3O3 — CID 142566979

IUPACtert-butyl N-[(4-methyl-7-oxo-1,4-diazepan-5-yl)methyl]carbamate
SMILESCN1CCNC(=O)CC1CNC(=O)OC(C)(C)C
InChIInChI=1S/C12H23N3O3/c1-12(2,3)18-11(17)14-8-9-7-10(16)13-5-6-15(9)4/h9H,5-8H2,1-4H3,(H,13,16)(H,14,17)
InChIKeyCRWWEWADPFUHJB-UHFFFAOYSA-N
MW257.33 g/mol
LogP0.33
Rot. Bonds2

About tert-butyl N-[(4-methyl-7-oxo-1,4-diazepan-5-yl)methyl]carbamate

tert-butyl N-[(4-methyl-7-oxo-1,4-diazepan-5-yl)methyl]carbamate (PubChem CID 142566979) has the molecular formula C12H23N3O3 and a molecular weight of 257.33 g/mol. Its IUPAC name is tert-butyl N-[(4-methyl-7-oxo-1,4-diazepan-5-yl)methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(4-methyl-7-oxo-1,4-diazepan-5-yl)methyl]carbamate
PubChem CID142566979
Molecular FormulaC12H23N3O3
Molecular Weight257.33 g/mol
Exact Mass257.17
IUPAC Nametert-butyl N-[(4-methyl-7-oxo-1,4-diazepan-5-yl)methyl]carbamate
SMILESCN1CCNC(=O)CC1CNC(=O)OC(C)(C)C
InChIInChI=1S/C12H23N3O3/c1-12(2,3)18-11(17)14-8-9-7-10(16)13-5-6-15(9)4/h9H,5-8H2,1-4H3,(H,13,16)(H,14,17)
InChIKeyCRWWEWADPFUHJB-UHFFFAOYSA-N
XLogP0.33
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 50.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 62196160
tert-butyl N-[2-(2-oxoimidazolidin-1-yl)oxyethyl]carbamate
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tert-butyl N-[(2-oxopyrrolidin-3-yl)methyl]carbamate
CID 105467597
tert-butyl N-[[(3S)-2-oxoazetidin-3-yl]methyl]carbamate
CID 125489322
methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(5-oxo-1,4-diazepan-1-yl)propanoate
CID 86819682
tert-butyl N-[[1-(2-methoxyethyl)piperidin-2-yl]methyl]carbamate
CID 60606736
tert-butyl N-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]methyl]carbamate
CID 22668023
tert-butyl N-(aziridin-2-ylmethyl)carbamate
CID 87499538
tert-butyl N-[[(3R,4R)-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidin-3-yl]methyl]carbamate
CID 54508175
tert-butyl N-[[(1R,2R)-2-fluorocyclopropyl]methyl]carbamate
CID 178194635
tert-butyl N-[2-[[N'-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111885212
tert-butyl N-[(1-acetyl-5,6-dimethylpiperidin-2-yl)methyl]carbamate
CID 126829008

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(4-methyl-7-oxo-1,4-diazepan-5-yl)methyl]carbamate?
The IUPAC name of tert-butyl N-[(4-methyl-7-oxo-1,4-diazepan-5-yl)methyl]carbamate (CID 142566979) is tert-butyl N-[(4-methyl-7-oxo-1,4-diazepan-5-yl)methyl]carbamate.
What is the SMILES notation for tert-butyl N-[(4-methyl-7-oxo-1,4-diazepan-5-yl)methyl]carbamate?
The canonical SMILES for tert-butyl N-[(4-methyl-7-oxo-1,4-diazepan-5-yl)methyl]carbamate is CN1CCNC(=O)CC1CNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(4-methyl-7-oxo-1,4-diazepan-5-yl)methyl]carbamate?
The InChIKey is CRWWEWADPFUHJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O3/c1-12(2,3)18-11(17)14-8-9-7-10(16)13-5-6-15(9)4/h9H,5-8H2,1-4H3,(H,13,16)(H,14,17).
What are the key properties of tert-butyl N-[(4-methyl-7-oxo-1,4-diazepan-5-yl)methyl]carbamate?
tert-butyl N-[(4-methyl-7-oxo-1,4-diazepan-5-yl)methyl]carbamate has a molecular weight of 257.33 g/mol, XLogP of 0.33, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(4-methyl-7-oxo-1,4-diazepan-5-yl)methyl]carbamate is sourced from PubChem (CID 142566979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).