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

C12H22N2O4 — CID 84709488

IUPAC4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepane-2-carboxylic acid
SMILESCN1CCCN(C(=O)OC(C)(C)C)C(C(=O)O)C1
InChIInChI=1S/C12H22N2O4/c1-12(2,3)18-11(17)14-7-5-6-13(4)8-9(14)10(15)16/h9H,5-8H2,1-4H3,(H,15,16)
InChIKeyKSVLJHMIZKBHCN-UHFFFAOYSA-N
MW258.32 g/mol
LogP1.01
Rot. Bonds1

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

4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepane-2-carboxylic acid (PubChem CID 84709488) has the molecular formula C12H22N2O4 and a molecular weight of 258.32 g/mol. Its IUPAC name is 4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepane-2-carboxylic acid.

Molecular Properties

Compound Name4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepane-2-carboxylic acid
PubChem CID84709488
Molecular FormulaC12H22N2O4
Molecular Weight258.32 g/mol
Exact Mass258.16
IUPAC Name4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepane-2-carboxylic acid
SMILESCN1CCCN(C(=O)OC(C)(C)C)C(C(=O)O)C1
InChIInChI=1S/C12H22N2O4/c1-12(2,3)18-11(17)14-7-5-6-13(4)8-9(14)10(15)16/h9H,5-8H2,1-4H3,(H,15,16)
InChIKeyKSVLJHMIZKBHCN-UHFFFAOYSA-N
XLogP1.01
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-1,4-bis[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepane-2-carboxylic acid
CID 95387291
(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]aziridine-2-carboxylic acid
CID 53482071
(2S,3S)-3-deuterio-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 176786597
(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
CID 688617
(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
CID 10537428
(2S)-1-tert-butoxycarbonylaziridine-2-carboxylic acid;lithium salt
CID 156758166
1-[(2-methylpropan-2-yl)oxycarbonyl]azepane-2-carboxylic acid
CID 3292084
1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;propane
CID 144591642
(2S)-4-acetyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
CID 95970021
butane;ethane;1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 145080394
(2S)-1-[(2R)-1-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
CID 124604992
(3S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-oxazepane-3-carboxylic acid
CID 126623302

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepane-2-carboxylic acid?
The IUPAC name of 4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepane-2-carboxylic acid (CID 84709488) is 4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepane-2-carboxylic acid.
What is the SMILES notation for 4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepane-2-carboxylic acid?
The canonical SMILES for 4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepane-2-carboxylic acid is CN1CCCN(C(=O)OC(C)(C)C)C(C(=O)O)C1.
What is the InChIKey of 4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepane-2-carboxylic acid?
The InChIKey is KSVLJHMIZKBHCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O4/c1-12(2,3)18-11(17)14-7-5-6-13(4)8-9(14)10(15)16/h9H,5-8H2,1-4H3,(H,15,16).
What are the key properties of 4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepane-2-carboxylic acid?
4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepane-2-carboxylic acid has a molecular weight of 258.32 g/mol, XLogP of 1.01, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepane-2-carboxylic acid is sourced from PubChem (CID 84709488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).