tert-butyl (2S)-2-methyl-1,4-diazepane-1-carboxylate

C11H22N2O2 — CID 50999125

IUPACtert-butyl (2S)-2-methyl-1,4-diazepane-1-carboxylate
SMILESC[C@H]1CNCCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C11H22N2O2/c1-9-8-12-6-5-7-13(9)10(14)15-11(2,3)4/h9,12H,5-8H2,1-4H3/t9-/m0/s1
InChIKeyFPUHWSHGYILARO-VIFPVBQESA-N
MW214.31 g/mol
LogP1.61
Rot. Bonds

About tert-butyl (2S)-2-methyl-1,4-diazepane-1-carboxylate

tert-butyl (2S)-2-methyl-1,4-diazepane-1-carboxylate (PubChem CID 50999125) has the molecular formula C11H22N2O2 and a molecular weight of 214.31 g/mol. Its IUPAC name is tert-butyl (2S)-2-methyl-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-methyl-1,4-diazepane-1-carboxylate
PubChem CID50999125
Molecular FormulaC11H22N2O2
Molecular Weight214.31 g/mol
Exact Mass214.17
IUPAC Nametert-butyl (2S)-2-methyl-1,4-diazepane-1-carboxylate
SMILESC[C@H]1CNCCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C11H22N2O2/c1-9-8-12-6-5-7-13(9)10(14)15-11(2,3)4/h9,12H,5-8H2,1-4H3/t9-/m0/s1
InChIKeyFPUHWSHGYILARO-VIFPVBQESA-N
XLogP1.61
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.31
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(S)-1-Boc-3-methylpiperazine
CID 7023035
tert-Butyl (2S)-2-methylpiperazine-1-carboxylate
CID 10081508
3-(N-tert-Butoxycarbonyl-N-methylamino)pyrrolidine
CID 2761404
Tert-butyl 1,4-diazepane-1-carboxylate
CID 2756058
tert-Butyl 3-methylpiperazine-1-carboxylate
CID 2756810
tert-butyl N-(1-aminopropan-2-yl)-N-methylcarbamate
CID 64421304
(R)-(+)-1-Boc-3-aminopyrrolidine
CID 854070
(R)-1-Boc-3-methylpiperazine
CID 2756811
Tert-butyl 2,5-diazabicyclo(4.1.0)heptane-2-carboxylate
CID 50986452
tert-butyl (3S)-3-aminopyrrolidine-1-carboxylate
CID 854071
1-Boc-3-aminopyrrolidine
CID 2756370
tert-butyl N-(1,3-diaminopropan-2-yl)carbamate
CID 11084635

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-methyl-1,4-diazepane-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-methyl-1,4-diazepane-1-carboxylate (CID 50999125) is tert-butyl (2S)-2-methyl-1,4-diazepane-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-methyl-1,4-diazepane-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-methyl-1,4-diazepane-1-carboxylate is C[C@H]1CNCCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-methyl-1,4-diazepane-1-carboxylate?
The InChIKey is FPUHWSHGYILARO-VIFPVBQESA-N. The full InChI is InChI=1S/C11H22N2O2/c1-9-8-12-6-5-7-13(9)10(14)15-11(2,3)4/h9,12H,5-8H2,1-4H3/t9-/m0/s1.
What are the key properties of tert-butyl (2S)-2-methyl-1,4-diazepane-1-carboxylate?
tert-butyl (2S)-2-methyl-1,4-diazepane-1-carboxylate has a molecular weight of 214.31 g/mol, XLogP of 1.61, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-methyl-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 50999125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).