1-O-tert-butyl 4-O-(2-phenylpropan-2-yl) 2-[(2-methylpropan-2-yl)oxy]-3-[[3-(nitromethyl)azetidin-3-yl]amino]butanedioate

C25H39N3O7 — CID 139552679

IUPAC1-O-tert-butyl 4-O-(2-phenylpropan-2-yl) 2-[(2-methylpropan-2-yl)oxy]-3-[[3-(nitromethyl)azetidin-3-yl]amino]butanedioate
SMILESCC(C)(C)OC(=O)C(OC(C)(C)C)C(NC1(C[N+](=O)[O-])CNC1)C(=O)OC(C)(C)c1ccccc1
InChIInChI=1S/C25H39N3O7/c1-22(2,3)33-19(21(30)34-23(4,5)6)18(27-25(14-26-15-25)16-28(31)32)20(29)35-24(7,8)17-12-10-9-11-13-17/h9-13,18-19,26-27H,14-16H2,1-8H3
InChIKeySPQFYVJFTCZABN-UHFFFAOYSA-N
MW493.60 g/mol
LogP2.57
Rot. Bonds10

About 1-O-tert-butyl 4-O-(2-phenylpropan-2-yl) 2-[(2-methylpropan-2-yl)oxy]-3-[[3-(nitromethyl)azetidin-3-yl]amino]butanedioate

1-O-tert-butyl 4-O-(2-phenylpropan-2-yl) 2-[(2-methylpropan-2-yl)oxy]-3-[[3-(nitromethyl)azetidin-3-yl]amino]butanedioate (PubChem CID 139552679) has the molecular formula C25H39N3O7 and a molecular weight of 493.60 g/mol. Its IUPAC name is 1-O-tert-butyl 4-O-(2-phenylpropan-2-yl) 2-[(2-methylpropan-2-yl)oxy]-3-[[3-(nitromethyl)azetidin-3-yl]amino]butanedioate.

Molecular Properties

Compound Name1-O-tert-butyl 4-O-(2-phenylpropan-2-yl) 2-[(2-methylpropan-2-yl)oxy]-3-[[3-(nitromethyl)azetidin-3-yl]amino]butanedioate
PubChem CID139552679
Molecular FormulaC25H39N3O7
Molecular Weight493.60 g/mol
Exact Mass493.28
IUPAC Name1-O-tert-butyl 4-O-(2-phenylpropan-2-yl) 2-[(2-methylpropan-2-yl)oxy]-3-[[3-(nitromethyl)azetidin-3-yl]amino]butanedioate
SMILESCC(C)(C)OC(=O)C(OC(C)(C)C)C(NC1(C[N+](=O)[O-])CNC1)C(=O)OC(C)(C)c1ccccc1
InChIInChI=1S/C25H39N3O7/c1-22(2,3)33-19(21(30)34-23(4,5)6)18(27-25(14-26-15-25)16-28(31)32)20(29)35-24(7,8)17-12-10-9-11-13-17/h9-13,18-19,26-27H,14-16H2,1-8H3
InChIKeySPQFYVJFTCZABN-UHFFFAOYSA-N
XLogP2.57
TPSA129.03 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.60
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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
ditert-butyl 2-[(1R)-2-nitro-1-phenylethyl]propanedioate
CID 101370925
tert-butyl 3-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-3-(nitromethyl)azetidine-1-carboxylate
CID 135032032
2-phenylpropan-2-yl carbamate;propane
CID 175117543
tert-butyl N-[(3S,4R)-3-benzyl-4-phenylpyrrolidin-3-yl]-N-methylcarbamate
CID 67025608
ditert-butyl 2-[(1S,2S)-1-hydroxy-2-trityloxypropyl]propanedioate
CID 11114188
tert-butyl 2-[amino(phenyl)methyl]-3-hydroxy-4-nitrobutanoate
CID 57083183
tert-butyl 1-nitro-2-phenylcyclopropane-1-carboxylate
CID 14418478
(2R)-1-nitro-2-phenylpropan-2-ol
CID 101414779
benzyl (2S)-4-methyl-2-[[3-(nitromethyl)oxetan-3-yl]amino]pentanoate
CID 175504649
4-O-tert-butyl 1-O-methyl (2S)-2-[[3-(nitromethyl)oxetan-3-yl]amino]butanedioate
CID 135031824
(2R,3S)-4-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-3-tritylsulfanylbutanoic acid
CID 102432705

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 4-O-(2-phenylpropan-2-yl) 2-[(2-methylpropan-2-yl)oxy]-3-[[3-(nitromethyl)azetidin-3-yl]amino]butanedioate?
The IUPAC name of 1-O-tert-butyl 4-O-(2-phenylpropan-2-yl) 2-[(2-methylpropan-2-yl)oxy]-3-[[3-(nitromethyl)azetidin-3-yl]amino]butanedioate (CID 139552679) is 1-O-tert-butyl 4-O-(2-phenylpropan-2-yl) 2-[(2-methylpropan-2-yl)oxy]-3-[[3-(nitromethyl)azetidin-3-yl]amino]butanedioate.
What is the SMILES notation for 1-O-tert-butyl 4-O-(2-phenylpropan-2-yl) 2-[(2-methylpropan-2-yl)oxy]-3-[[3-(nitromethyl)azetidin-3-yl]amino]butanedioate?
The canonical SMILES for 1-O-tert-butyl 4-O-(2-phenylpropan-2-yl) 2-[(2-methylpropan-2-yl)oxy]-3-[[3-(nitromethyl)azetidin-3-yl]amino]butanedioate is CC(C)(C)OC(=O)C(OC(C)(C)C)C(NC1(C[N+](=O)[O-])CNC1)C(=O)OC(C)(C)c1ccccc1.
What is the InChIKey of 1-O-tert-butyl 4-O-(2-phenylpropan-2-yl) 2-[(2-methylpropan-2-yl)oxy]-3-[[3-(nitromethyl)azetidin-3-yl]amino]butanedioate?
The InChIKey is SPQFYVJFTCZABN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39N3O7/c1-22(2,3)33-19(21(30)34-23(4,5)6)18(27-25(14-26-15-25)16-28(31)32)20(29)35-24(7,8)17-12-10-9-11-13-17/h9-13,18-19,26-27H,14-16H2,1-8H3.
What are the key properties of 1-O-tert-butyl 4-O-(2-phenylpropan-2-yl) 2-[(2-methylpropan-2-yl)oxy]-3-[[3-(nitromethyl)azetidin-3-yl]amino]butanedioate?
1-O-tert-butyl 4-O-(2-phenylpropan-2-yl) 2-[(2-methylpropan-2-yl)oxy]-3-[[3-(nitromethyl)azetidin-3-yl]amino]butanedioate has a molecular weight of 493.60 g/mol, XLogP of 2.57, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 4-O-(2-phenylpropan-2-yl) 2-[(2-methylpropan-2-yl)oxy]-3-[[3-(nitromethyl)azetidin-3-yl]amino]butanedioate is sourced from PubChem (CID 139552679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).