ditert-butyl 2-[(1R)-2-nitro-1-phenylethyl]propanedioate

C19H27NO6 — CID 101370925

IUPACditert-butyl 2-[(1R)-2-nitro-1-phenylethyl]propanedioate
SMILESCC(C)(C)OC(=O)C(C(=O)OC(C)(C)C)[C@@H](C[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C19H27NO6/c1-18(2,3)25-16(21)15(17(22)26-19(4,5)6)14(12-20(23)24)13-10-8-7-9-11-13/h7-11,14-15H,12H2,1-6H3/t14-/m0/s1
InChIKeyXPMFLASZCXWQMV-AWEZNQCLSA-N
MW365.43 g/mol
LogP3.35
Rot. Bonds6

About ditert-butyl 2-[(1R)-2-nitro-1-phenylethyl]propanedioate

ditert-butyl 2-[(1R)-2-nitro-1-phenylethyl]propanedioate (PubChem CID 101370925) has the molecular formula C19H27NO6 and a molecular weight of 365.43 g/mol. Its IUPAC name is ditert-butyl 2-[(1R)-2-nitro-1-phenylethyl]propanedioate.

Molecular Properties

Compound Nameditert-butyl 2-[(1R)-2-nitro-1-phenylethyl]propanedioate
PubChem CID101370925
Molecular FormulaC19H27NO6
Molecular Weight365.43 g/mol
Exact Mass365.18
IUPAC Nameditert-butyl 2-[(1R)-2-nitro-1-phenylethyl]propanedioate
SMILESCC(C)(C)OC(=O)C(C(=O)OC(C)(C)C)[C@@H](C[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C19H27NO6/c1-18(2,3)25-16(21)15(17(22)26-19(4,5)6)14(12-20(23)24)13-10-8-7-9-11-13/h7-11,14-15H,12H2,1-6H3/t14-/m0/s1
InChIKeyXPMFLASZCXWQMV-AWEZNQCLSA-N
XLogP3.35
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-ethoxycarbonyl-4-nitro-3-phenylbutanoate
CID 23070417
tert-butyl 2-[amino(phenyl)methyl]-3-hydroxy-4-nitrobutanoate
CID 57083183
ethyl (2S,3R)-2-benzoyl-4-nitro-3-phenylbutanoate
CID 102309778
tert-butyl (3S)-3-[(1S)-2-nitro-1-phenylethyl]-2-oxohex-5-enoate
CID 46944455
tert-butyl (2S)-2-(benzhydrylideneamino)-3-(furan-2-yl)-4-nitrobutanoate
CID 135027694
(3S,4S)-3-hydroxy-5-nitro-4-phenylpentan-2-one
CID 11858941
dimethyl 2-[1-(4-hydroxyphenyl)-2-nitroethyl]propanedioate
CID 3988773
dibenzyl 2-[1-(4-chlorophenyl)-2-nitroethyl]propanedioate
CID 138972811
diethyl 2-[(1S)-1-naphthalen-2-yl-2-nitroethyl]propanedioate
CID 101443052
(2S,3S)-4-nitro-3-phenyl-2-sulfanylbutanoic acid
CID 102475512
(2S,3R)-4-nitro-2,3-diphenyl-1-trimethylsilylbutan-1-one
CID 71546472
tert-butyl N-[(1R,2R)-2-nitro-1-phenylpropyl]carbamate
CID 102077718

Frequently Asked Questions

What is the IUPAC name of ditert-butyl 2-[(1R)-2-nitro-1-phenylethyl]propanedioate?
The IUPAC name of ditert-butyl 2-[(1R)-2-nitro-1-phenylethyl]propanedioate (CID 101370925) is ditert-butyl 2-[(1R)-2-nitro-1-phenylethyl]propanedioate.
What is the SMILES notation for ditert-butyl 2-[(1R)-2-nitro-1-phenylethyl]propanedioate?
The canonical SMILES for ditert-butyl 2-[(1R)-2-nitro-1-phenylethyl]propanedioate is CC(C)(C)OC(=O)C(C(=O)OC(C)(C)C)[C@@H](C[N+](=O)[O-])c1ccccc1.
What is the InChIKey of ditert-butyl 2-[(1R)-2-nitro-1-phenylethyl]propanedioate?
The InChIKey is XPMFLASZCXWQMV-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H27NO6/c1-18(2,3)25-16(21)15(17(22)26-19(4,5)6)14(12-20(23)24)13-10-8-7-9-11-13/h7-11,14-15H,12H2,1-6H3/t14-/m0/s1.
What are the key properties of ditert-butyl 2-[(1R)-2-nitro-1-phenylethyl]propanedioate?
ditert-butyl 2-[(1R)-2-nitro-1-phenylethyl]propanedioate has a molecular weight of 365.43 g/mol, XLogP of 3.35, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 2-[(1R)-2-nitro-1-phenylethyl]propanedioate is sourced from PubChem (CID 101370925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).