3-[(2-methylpropan-2-yl)oxycarbonyl-(oxan-2-ylmethyl)amino]oxyazetidine-1-carboxylic acid

C15H26N2O6 — CID 146314533

IUPAC3-[(2-methylpropan-2-yl)oxycarbonyl-(oxan-2-ylmethyl)amino]oxyazetidine-1-carboxylic acid
SMILESCC(C)(C)OC(=O)N(CC1CCCCO1)OC1CN(C(=O)O)C1
InChIInChI=1S/C15H26N2O6/c1-15(2,3)22-14(20)17(10-11-6-4-5-7-21-11)23-12-8-16(9-12)13(18)19/h11-12H,4-10H2,1-3H3,(H,18,19)
InChIKeyJGLNKJAVBCABSB-UHFFFAOYSA-N
MW330.38 g/mol
LogP2.09
Rot. Bonds4

About 3-[(2-methylpropan-2-yl)oxycarbonyl-(oxan-2-ylmethyl)amino]oxyazetidine-1-carboxylic acid

3-[(2-methylpropan-2-yl)oxycarbonyl-(oxan-2-ylmethyl)amino]oxyazetidine-1-carboxylic acid (PubChem CID 146314533) has the molecular formula C15H26N2O6 and a molecular weight of 330.38 g/mol. Its IUPAC name is 3-[(2-methylpropan-2-yl)oxycarbonyl-(oxan-2-ylmethyl)amino]oxyazetidine-1-carboxylic acid.

Molecular Properties

Compound Name3-[(2-methylpropan-2-yl)oxycarbonyl-(oxan-2-ylmethyl)amino]oxyazetidine-1-carboxylic acid
PubChem CID146314533
Molecular FormulaC15H26N2O6
Molecular Weight330.38 g/mol
Exact Mass330.18
IUPAC Name3-[(2-methylpropan-2-yl)oxycarbonyl-(oxan-2-ylmethyl)amino]oxyazetidine-1-carboxylic acid
SMILESCC(C)(C)OC(=O)N(CC1CCCCO1)OC1CN(C(=O)O)C1
InChIInChI=1S/C15H26N2O6/c1-15(2,3)22-14(20)17(10-11-6-4-5-7-21-11)23-12-8-16(9-12)13(18)19/h11-12H,4-10H2,1-3H3,(H,18,19)
InChIKeyJGLNKJAVBCABSB-UHFFFAOYSA-N
XLogP2.09
TPSA88.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-methyl-N-[[(2R)-oxolan-2-yl]methyl]carbamate
CID 66626438
tert-butyl 3-[methyl(oxan-2-ylmethyl)carbamoyl]azetidine-1-carboxylate
CID 142434776
2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]morpholine-4-carboxylic acid
CID 175467976
tert-butyl N-(cyclopropylmethyl)-N-[1-[3-(oxan-2-yl)propanoyl]piperidin-4-yl]carbamate
CID 102559224
2-methyl-2-[methyl(oxan-2-ylmethyl)amino]propanoic acid
CID 61434067
2-methyl-2-[methyl(oxan-2-ylmethyl)amino]butanoic acid
CID 114996677
tert-butyl (3R,4R)-3-hydroxy-4-(oxolan-2-ylmethylsulfanyl)pyrrolidine-1-carboxylate
CID 126847601
tert-butyl 6-(oxolan-2-ylmethylamino)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 107238502
tert-butyl N-[2-[(1-methylpiperidin-4-yl)amino]-2-oxoethyl]-N-[[(2R)-oxolan-2-yl]methyl]carbamate
CID 96511062
(2S)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]morpholine-4-carboxylic acid
CID 68684608
tert-butyl 3-(oxan-2-ylmethoxyimino)azetidine-1-carboxylate
CID 142435503
2-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-oxazepan-2-yl]acetic acid
CID 177337580

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methylpropan-2-yl)oxycarbonyl-(oxan-2-ylmethyl)amino]oxyazetidine-1-carboxylic acid?
The IUPAC name of 3-[(2-methylpropan-2-yl)oxycarbonyl-(oxan-2-ylmethyl)amino]oxyazetidine-1-carboxylic acid (CID 146314533) is 3-[(2-methylpropan-2-yl)oxycarbonyl-(oxan-2-ylmethyl)amino]oxyazetidine-1-carboxylic acid.
What is the SMILES notation for 3-[(2-methylpropan-2-yl)oxycarbonyl-(oxan-2-ylmethyl)amino]oxyazetidine-1-carboxylic acid?
The canonical SMILES for 3-[(2-methylpropan-2-yl)oxycarbonyl-(oxan-2-ylmethyl)amino]oxyazetidine-1-carboxylic acid is CC(C)(C)OC(=O)N(CC1CCCCO1)OC1CN(C(=O)O)C1.
What is the InChIKey of 3-[(2-methylpropan-2-yl)oxycarbonyl-(oxan-2-ylmethyl)amino]oxyazetidine-1-carboxylic acid?
The InChIKey is JGLNKJAVBCABSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2O6/c1-15(2,3)22-14(20)17(10-11-6-4-5-7-21-11)23-12-8-16(9-12)13(18)19/h11-12H,4-10H2,1-3H3,(H,18,19).
What are the key properties of 3-[(2-methylpropan-2-yl)oxycarbonyl-(oxan-2-ylmethyl)amino]oxyazetidine-1-carboxylic acid?
3-[(2-methylpropan-2-yl)oxycarbonyl-(oxan-2-ylmethyl)amino]oxyazetidine-1-carboxylic acid has a molecular weight of 330.38 g/mol, XLogP of 2.09, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methylpropan-2-yl)oxycarbonyl-(oxan-2-ylmethyl)amino]oxyazetidine-1-carboxylic acid is sourced from PubChem (CID 146314533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).