tert-butyl 3-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-3-(nitromethyl)azetidine-1-carboxylate

C15H27N3O6 — CID 135032032

IUPACtert-butyl 3-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-3-(nitromethyl)azetidine-1-carboxylate
SMILESCOC(=O)[C@@H](NC1(C[N+](=O)[O-])CN(C(=O)OC(C)(C)C)C1)C(C)C
InChIInChI=1S/C15H27N3O6/c1-10(2)11(12(19)23-6)16-15(9-18(21)22)7-17(8-15)13(20)24-14(3,4)5/h10-11,16H,7-9H2,1-6H3/t11-/m0/s1
InChIKeyMLQLOZRVDJUTPB-NSHDSACASA-N
MW345.40 g/mol
LogP1.04
Rot. Bonds6

About tert-butyl 3-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-3-(nitromethyl)azetidine-1-carboxylate

tert-butyl 3-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-3-(nitromethyl)azetidine-1-carboxylate (PubChem CID 135032032) has the molecular formula C15H27N3O6 and a molecular weight of 345.40 g/mol. Its IUPAC name is tert-butyl 3-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-3-(nitromethyl)azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-3-(nitromethyl)azetidine-1-carboxylate
PubChem CID135032032
Molecular FormulaC15H27N3O6
Molecular Weight345.40 g/mol
Exact Mass345.19
IUPAC Nametert-butyl 3-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-3-(nitromethyl)azetidine-1-carboxylate
SMILESCOC(=O)[C@@H](NC1(C[N+](=O)[O-])CN(C(=O)OC(C)(C)C)C1)C(C)C
InChIInChI=1S/C15H27N3O6/c1-10(2)11(12(19)23-6)16-15(9-18(21)22)7-17(8-15)13(20)24-14(3,4)5/h10-11,16H,7-9H2,1-6H3/t11-/m0/s1
InChIKeyMLQLOZRVDJUTPB-NSHDSACASA-N
XLogP1.04
TPSA111.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl 3-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-3-(nitromethyl)azetidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

2-[3-(3-methylbutan-2-ylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid
CID 107142076
2-[3-(2,3-dimethylbutylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid
CID 107142785
3-[2-[[(2S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]ethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid
CID 150743195
4-O-tert-butyl 1-O-methyl (2S)-2-[[3-(nitromethyl)oxetan-3-yl]amino]butanedioate
CID 135031824
2-[3-[(2-hydroxy-3-methoxypropyl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid
CID 107142748
tert-butyl 3-(hydroxymethyl)-3-(methylamino)azetidine-1-carboxylate
CID 130606000
2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(2-propan-2-yloxyethylamino)azetidin-3-yl]acetic acid
CID 107143135
2-[3-(1-ethylsulfanylpropan-2-ylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid
CID 107143164
2-[3-(3-methoxypropylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid
CID 107142294
2-[3-(3-hydroxybutylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid
CID 107142777
2-[3-[(2-amino-2-oxoethyl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid
CID 107142237
tert-butyl 4-(1-methoxy-3-methyl-1-oxobutan-2-yl)piperazine-1-carboxylate
CID 102205627

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-3-(nitromethyl)azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-3-(nitromethyl)azetidine-1-carboxylate (CID 135032032) is tert-butyl 3-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-3-(nitromethyl)azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-3-(nitromethyl)azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-3-(nitromethyl)azetidine-1-carboxylate is COC(=O)[C@@H](NC1(C[N+](=O)[O-])CN(C(=O)OC(C)(C)C)C1)C(C)C.
What is the InChIKey of tert-butyl 3-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-3-(nitromethyl)azetidine-1-carboxylate?
The InChIKey is MLQLOZRVDJUTPB-NSHDSACASA-N. The full InChI is InChI=1S/C15H27N3O6/c1-10(2)11(12(19)23-6)16-15(9-18(21)22)7-17(8-15)13(20)24-14(3,4)5/h10-11,16H,7-9H2,1-6H3/t11-/m0/s1.
What are the key properties of tert-butyl 3-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-3-(nitromethyl)azetidine-1-carboxylate?
tert-butyl 3-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-3-(nitromethyl)azetidine-1-carboxylate has a molecular weight of 345.40 g/mol, XLogP of 1.04, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-3-(nitromethyl)azetidine-1-carboxylate is sourced from PubChem (CID 135032032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).