4-O-tert-butyl 1-O-methyl (2S)-2-[[3-(nitromethyl)oxetan-3-yl]amino]butanedioate

C13H22N2O7 — CID 135031824

IUPAC4-O-tert-butyl 1-O-methyl (2S)-2-[[3-(nitromethyl)oxetan-3-yl]amino]butanedioate
SMILESCOC(=O)[C@H](CC(=O)OC(C)(C)C)NC1(C[N+](=O)[O-])COC1
InChIInChI=1S/C13H22N2O7/c1-12(2,3)22-10(16)5-9(11(17)20-4)14-13(6-15(18)19)7-21-8-13/h9,14H,5-8H2,1-4H3/t9-/m0/s1
InChIKeyRJYHXNLVRNHWKX-VIFPVBQESA-N
MW318.33 g/mol
LogP-0.10
Rot. Bonds7

About 4-O-tert-butyl 1-O-methyl (2S)-2-[[3-(nitromethyl)oxetan-3-yl]amino]butanedioate

4-O-tert-butyl 1-O-methyl (2S)-2-[[3-(nitromethyl)oxetan-3-yl]amino]butanedioate (PubChem CID 135031824) has the molecular formula C13H22N2O7 and a molecular weight of 318.33 g/mol. Its IUPAC name is 4-O-tert-butyl 1-O-methyl (2S)-2-[[3-(nitromethyl)oxetan-3-yl]amino]butanedioate.

Molecular Properties

Compound Name4-O-tert-butyl 1-O-methyl (2S)-2-[[3-(nitromethyl)oxetan-3-yl]amino]butanedioate
PubChem CID135031824
Molecular FormulaC13H22N2O7
Molecular Weight318.33 g/mol
Exact Mass318.14
IUPAC Name4-O-tert-butyl 1-O-methyl (2S)-2-[[3-(nitromethyl)oxetan-3-yl]amino]butanedioate
SMILESCOC(=O)[C@H](CC(=O)OC(C)(C)C)NC1(C[N+](=O)[O-])COC1
InChIInChI=1S/C13H22N2O7/c1-12(2,3)22-10(16)5-9(11(17)20-4)14-13(6-15(18)19)7-21-8-13/h9,14H,5-8H2,1-4H3/t9-/m0/s1
InChIKeyRJYHXNLVRNHWKX-VIFPVBQESA-N
XLogP-0.10
TPSA117.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.33
LogP ≤ 5-0.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2R)-2-[[3-(nitromethyl)oxetan-3-yl]amino]-3-tritylsulfanylpropanoate
CID 155772801
tert-butyl 3-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-3-(nitromethyl)azetidine-1-carboxylate
CID 135032032
tert-butyl 3-amino-3-(3-hydroxyoxetan-3-yl)propanoate
CID 163325198
4-O-tert-butyl 1-O-methyl 2-(cyclopentylamino)butanedioate
CID 66586456
4-O-tert-butyl 1-O-methyl (2R)-2-(cyclopentylamino)butanedioate
CID 66586454
[1-methoxy-4-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]phosphanium
CID 123691775
tert-butyl 3-[[1-(hydroxymethyl)cyclopropyl]amino]butanoate
CID 115977937
(2S)-2-(methylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoate
CID 134129434
ditert-butyl (2S)-2-(2-hydroxyethylamino)butanedioate
CID 86629018
1-O,3-O-ditert-butyl 2-O-methyl (1S,2R)-1-aminopropane-1,2,3-tricarboxylate
CID 10757845
methyl 2-chloro-2-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclopropyl]acetate
CID 15659574
tert-butyl (3R)-3,4,4-trimethylpentanoate
CID 89006070

Frequently Asked Questions

What is the IUPAC name of 4-O-tert-butyl 1-O-methyl (2S)-2-[[3-(nitromethyl)oxetan-3-yl]amino]butanedioate?
The IUPAC name of 4-O-tert-butyl 1-O-methyl (2S)-2-[[3-(nitromethyl)oxetan-3-yl]amino]butanedioate (CID 135031824) is 4-O-tert-butyl 1-O-methyl (2S)-2-[[3-(nitromethyl)oxetan-3-yl]amino]butanedioate.
What is the SMILES notation for 4-O-tert-butyl 1-O-methyl (2S)-2-[[3-(nitromethyl)oxetan-3-yl]amino]butanedioate?
The canonical SMILES for 4-O-tert-butyl 1-O-methyl (2S)-2-[[3-(nitromethyl)oxetan-3-yl]amino]butanedioate is COC(=O)[C@H](CC(=O)OC(C)(C)C)NC1(C[N+](=O)[O-])COC1.
What is the InChIKey of 4-O-tert-butyl 1-O-methyl (2S)-2-[[3-(nitromethyl)oxetan-3-yl]amino]butanedioate?
The InChIKey is RJYHXNLVRNHWKX-VIFPVBQESA-N. The full InChI is InChI=1S/C13H22N2O7/c1-12(2,3)22-10(16)5-9(11(17)20-4)14-13(6-15(18)19)7-21-8-13/h9,14H,5-8H2,1-4H3/t9-/m0/s1.
What are the key properties of 4-O-tert-butyl 1-O-methyl (2S)-2-[[3-(nitromethyl)oxetan-3-yl]amino]butanedioate?
4-O-tert-butyl 1-O-methyl (2S)-2-[[3-(nitromethyl)oxetan-3-yl]amino]butanedioate has a molecular weight of 318.33 g/mol, XLogP of -0.10, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-tert-butyl 1-O-methyl (2S)-2-[[3-(nitromethyl)oxetan-3-yl]amino]butanedioate is sourced from PubChem (CID 135031824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).