2-methylpropyl 2-methyl-1,4-diazepane-1-carboxylate

C11H22N2O2 — CID 82241778

IUPAC2-methylpropyl 2-methyl-1,4-diazepane-1-carboxylate
SMILESCC(C)COC(=O)N1CCCNCC1C
InChIInChI=1S/C11H22N2O2/c1-9(2)8-15-11(14)13-6-4-5-12-7-10(13)3/h9-10,12H,4-8H2,1-3H3
InChIKeyCEVQSIVEGRPUJS-UHFFFAOYSA-N
MW214.31 g/mol
LogP1.46
Rot. Bonds2

About 2-methylpropyl 2-methyl-1,4-diazepane-1-carboxylate

2-methylpropyl 2-methyl-1,4-diazepane-1-carboxylate (PubChem CID 82241778) has the molecular formula C11H22N2O2 and a molecular weight of 214.31 g/mol. Its IUPAC name is 2-methylpropyl 2-methyl-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 2-methyl-1,4-diazepane-1-carboxylate
PubChem CID82241778
Molecular FormulaC11H22N2O2
Molecular Weight214.31 g/mol
Exact Mass214.17
IUPAC Name2-methylpropyl 2-methyl-1,4-diazepane-1-carboxylate
SMILESCC(C)COC(=O)N1CCCNCC1C
InChIInChI=1S/C11H22N2O2/c1-9(2)8-15-11(14)13-6-4-5-12-7-10(13)3/h9-10,12H,4-8H2,1-3H3
InChIKeyCEVQSIVEGRPUJS-UHFFFAOYSA-N
XLogP1.46
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.31
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

prop-2-enyl 2-methyl-1,4-diazepane-1-carboxylate
CID 82241160
ethyl 2-methylpiperazine-1-carboxylate;hydrochloride
CID 118918526
2-methoxy-1-(2-methyl-1,4-diazepan-1-yl)propan-1-one
CID 130815989
2-methylpropyl 2-(piperazine-1-carbonyl)pyrrolidine-1-carboxylate
CID 61176281
2-chloro-1-[(2S)-2-methyl-1,4-diazepan-1-yl]ethanone;sulfane
CID 167620909
butyl (2R)-2-methylpiperazine-1-carboxylate
CID 70918230
1-(2-methylpropoxycarbonyl)piperidine-2-carboxylic acid
CID 43176408
3-cyclohexyl-1-(2-methyl-1,4-diazepan-1-yl)propan-1-one
CID 82245084
2-methylpropyl 2-(hydroxymethyl)-3-methylpyrrolidine-1-carboxylate
CID 102785992
2-O-tert-butyl 1-O-(2-methylpropyl) (2R)-pyrrolidine-1,2-dicarboxylate
CID 115536127
2-amino-1-[(2S)-2-methylpiperazin-1-yl]propan-1-one
CID 128920292
(2S)-2-amino-1-[(2S)-2-methylpiperazin-1-yl]propan-1-one
CID 128923025

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 2-methyl-1,4-diazepane-1-carboxylate?
The IUPAC name of 2-methylpropyl 2-methyl-1,4-diazepane-1-carboxylate (CID 82241778) is 2-methylpropyl 2-methyl-1,4-diazepane-1-carboxylate.
What is the SMILES notation for 2-methylpropyl 2-methyl-1,4-diazepane-1-carboxylate?
The canonical SMILES for 2-methylpropyl 2-methyl-1,4-diazepane-1-carboxylate is CC(C)COC(=O)N1CCCNCC1C.
What is the InChIKey of 2-methylpropyl 2-methyl-1,4-diazepane-1-carboxylate?
The InChIKey is CEVQSIVEGRPUJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O2/c1-9(2)8-15-11(14)13-6-4-5-12-7-10(13)3/h9-10,12H,4-8H2,1-3H3.
What are the key properties of 2-methylpropyl 2-methyl-1,4-diazepane-1-carboxylate?
2-methylpropyl 2-methyl-1,4-diazepane-1-carboxylate has a molecular weight of 214.31 g/mol, XLogP of 1.46, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 2-methyl-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 82241778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).