2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepane-2-carboxylic acid

C12H22N2O4 — CID 118856116

IUPAC2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepane-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCCNC(C)(C(=O)O)C1
InChIInChI=1S/C12H22N2O4/c1-11(2,3)18-10(17)14-7-5-6-13-12(4,8-14)9(15)16/h13H,5-8H2,1-4H3,(H,15,16)
InChIKeyFRVCLZARCZIGJT-UHFFFAOYSA-N
MW258.32 g/mol
LogP1.06
Rot. Bonds1

About 2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepane-2-carboxylic acid

2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepane-2-carboxylic acid (PubChem CID 118856116) has the molecular formula C12H22N2O4 and a molecular weight of 258.32 g/mol. Its IUPAC name is 2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepane-2-carboxylic acid.

Molecular Properties

Compound Name2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepane-2-carboxylic acid
PubChem CID118856116
Molecular FormulaC12H22N2O4
Molecular Weight258.32 g/mol
Exact Mass258.16
IUPAC Name2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepane-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCCNC(C)(C(=O)O)C1
InChIInChI=1S/C12H22N2O4/c1-11(2,3)18-10(17)14-7-5-6-13-12(4,8-14)9(15)16/h13H,5-8H2,1-4H3,(H,15,16)
InChIKeyFRVCLZARCZIGJT-UHFFFAOYSA-N
XLogP1.06
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 1,9-diazaspiro[4.5]decane-9-carboxylate
CID 42614152
(3S)-3-amino-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
CID 26601059
tert-butyl 2,6-diazaspiro[4.6]undecane-2-carboxylate
CID 82623314
tert-butyl (3S)-3-chloro-3-methylpiperidine-1-carboxylate
CID 97171665
tert-butyl (3S)-3-amino-3-methylpiperidine-1-carboxylate;ethane
CID 155737634
3-O-benzyl 1-O-tert-butyl (3S)-3-methylpiperazine-1,3-dicarboxylate
CID 172635141
ditert-butyl 6-hydroxy-6-methyl-1,4-diazepane-1,4-dicarboxylate
CID 89456794
3-(2-hydroxypropan-2-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
CID 77134570
1-O-tert-butyl 3-O-methyl (3S)-3-methylpiperidine-1,3-dicarboxylate
CID 86307189
tert-butyl 1,8-diazaspiro[4.5]decane-8-carboxylate
CID 25212666
tert-butyl 3,3-difluoro-1,5-diazonane-1-carboxylate
CID 138987888
(2R,5R)-2,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
CID 175772133

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepane-2-carboxylic acid?
The IUPAC name of 2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepane-2-carboxylic acid (CID 118856116) is 2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepane-2-carboxylic acid.
What is the SMILES notation for 2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepane-2-carboxylic acid?
The canonical SMILES for 2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepane-2-carboxylic acid is CC(C)(C)OC(=O)N1CCCNC(C)(C(=O)O)C1.
What is the InChIKey of 2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepane-2-carboxylic acid?
The InChIKey is FRVCLZARCZIGJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O4/c1-11(2,3)18-10(17)14-7-5-6-13-12(4,8-14)9(15)16/h13H,5-8H2,1-4H3,(H,15,16).
What are the key properties of 2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepane-2-carboxylic acid?
2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepane-2-carboxylic acid has a molecular weight of 258.32 g/mol, XLogP of 1.06, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepane-2-carboxylic acid is sourced from PubChem (CID 118856116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).