4-O-tert-butyl 1-O-ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)butanedioate

C21H30N2O8 — CID 67096838

IUPAC4-O-tert-butyl 1-O-ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)butanedioate
SMILESCCOC(=O)C(NC(=O)OC(C)(C)C)C(C(=O)OC(C)(C)C)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H30N2O8/c1-8-29-18(25)16(22-19(26)31-21(5,6)7)15(17(24)30-20(2,3)4)13-9-11-14(12-10-13)23(27)28/h9-12,15-16H,8H2,1-7H3,(H,22,26)
InChIKeyWHCIPQPYUOCFGI-UHFFFAOYSA-N
MW438.48 g/mol
LogP3.48
Rot. Bonds7

About 4-O-tert-butyl 1-O-ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)butanedioate

4-O-tert-butyl 1-O-ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)butanedioate (PubChem CID 67096838) has the molecular formula C21H30N2O8 and a molecular weight of 438.48 g/mol. Its IUPAC name is 4-O-tert-butyl 1-O-ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)butanedioate.

Molecular Properties

Compound Name4-O-tert-butyl 1-O-ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)butanedioate
PubChem CID67096838
Molecular FormulaC21H30N2O8
Molecular Weight438.48 g/mol
Exact Mass438.20
IUPAC Name4-O-tert-butyl 1-O-ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)butanedioate
SMILESCCOC(=O)C(NC(=O)OC(C)(C)C)C(C(=O)OC(C)(C)C)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H30N2O8/c1-8-29-18(25)16(22-19(26)31-21(5,6)7)15(17(24)30-20(2,3)4)13-9-11-14(12-10-13)23(27)28/h9-12,15-16H,8H2,1-7H3,(H,22,26)
InChIKeyWHCIPQPYUOCFGI-UHFFFAOYSA-N
XLogP3.48
TPSA134.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.48
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', '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

ethyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-nitrophenyl)butanoate
CID 118347926
tert-butyl N-[(1S)-1-(4-nitrophenyl)ethyl]carbamate
CID 54477088
(3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)butanoic acid
CID 158338222
3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)propanoic acid
CID 3786935
(4-nitrophenyl)methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylbutanoate
CID 101032628
(4-nitrophenyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 7021877
2-(4-nitrophenoxy)carbonyloxyethyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 142339580
tert-butyl N-[(2S,3R)-3-methyl-1-[(4-nitrophenyl)methylsulfonylamino]-1-oxopentan-2-yl]carbamate
CID 99793865
ethyl 3-(3,4-dihydroxyphenyl)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 146286748
ethyl 2-(2-aminoethoxy)-2-(4-nitrophenyl)acetate
CID 175070087
tetraethyl 2-(4-nitrophenyl)propane-1,1,3,3-tetracarboxylate
CID 16744629
ethyl (2R,3S)-3-hydroxy-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 129463292

Frequently Asked Questions

What is the IUPAC name of 4-O-tert-butyl 1-O-ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)butanedioate?
The IUPAC name of 4-O-tert-butyl 1-O-ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)butanedioate (CID 67096838) is 4-O-tert-butyl 1-O-ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)butanedioate.
What is the SMILES notation for 4-O-tert-butyl 1-O-ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)butanedioate?
The canonical SMILES for 4-O-tert-butyl 1-O-ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)butanedioate is CCOC(=O)C(NC(=O)OC(C)(C)C)C(C(=O)OC(C)(C)C)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 4-O-tert-butyl 1-O-ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)butanedioate?
The InChIKey is WHCIPQPYUOCFGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O8/c1-8-29-18(25)16(22-19(26)31-21(5,6)7)15(17(24)30-20(2,3)4)13-9-11-14(12-10-13)23(27)28/h9-12,15-16H,8H2,1-7H3,(H,22,26).
What are the key properties of 4-O-tert-butyl 1-O-ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)butanedioate?
4-O-tert-butyl 1-O-ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)butanedioate has a molecular weight of 438.48 g/mol, XLogP of 3.48, 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-ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)butanedioate is sourced from PubChem (CID 67096838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).