tert-butyl N-[(1E)-1-[4-(methoxycarbonylamino)-2-nitrophenyl]-3-oxohepta-1,6-dien-4-yl]carbamate

C20H25N3O7 — CID 126606795

IUPACtert-butyl N-[(1E)-1-[4-(methoxycarbonylamino)-2-nitrophenyl]-3-oxohepta-1,6-dien-4-yl]carbamate
SMILESC=CCC(NC(=O)OC(C)(C)C)C(=O)/C=C/c1ccc(NC(=O)OC)cc1[N+](=O)[O-]
InChIInChI=1S/C20H25N3O7/c1-6-7-15(22-19(26)30-20(2,3)4)17(24)11-9-13-8-10-14(21-18(25)29-5)12-16(13)23(27)28/h6,8-12,15H,1,7H2,2-5H3,(H,21,25)(H,22,26)/b11-9+
InChIKeyFUOUQCLLDOIJPX-PKNBQFBNSA-N
MW419.43 g/mol
LogP3.82
Rot. Bonds8

About tert-butyl N-[(1E)-1-[4-(methoxycarbonylamino)-2-nitrophenyl]-3-oxohepta-1,6-dien-4-yl]carbamate

tert-butyl N-[(1E)-1-[4-(methoxycarbonylamino)-2-nitrophenyl]-3-oxohepta-1,6-dien-4-yl]carbamate (PubChem CID 126606795) has the molecular formula C20H25N3O7 and a molecular weight of 419.43 g/mol. Its IUPAC name is tert-butyl N-[(1E)-1-[4-(methoxycarbonylamino)-2-nitrophenyl]-3-oxohepta-1,6-dien-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1E)-1-[4-(methoxycarbonylamino)-2-nitrophenyl]-3-oxohepta-1,6-dien-4-yl]carbamate
PubChem CID126606795
Molecular FormulaC20H25N3O7
Molecular Weight419.43 g/mol
Exact Mass419.17
IUPAC Nametert-butyl N-[(1E)-1-[4-(methoxycarbonylamino)-2-nitrophenyl]-3-oxohepta-1,6-dien-4-yl]carbamate
SMILESC=CCC(NC(=O)OC(C)(C)C)C(=O)/C=C/c1ccc(NC(=O)OC)cc1[N+](=O)[O-]
InChIInChI=1S/C20H25N3O7/c1-6-7-15(22-19(26)30-20(2,3)4)17(24)11-9-13-8-10-14(21-18(25)29-5)12-16(13)23(27)28/h6,8-12,15H,1,7H2,2-5H3,(H,21,25)(H,22,26)/b11-9+
InChIKeyFUOUQCLLDOIJPX-PKNBQFBNSA-N
XLogP3.82
TPSA136.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.43
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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

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methyl (2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoyl]amino]propanoate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1E)-1-[4-(methoxycarbonylamino)-2-nitrophenyl]-3-oxohepta-1,6-dien-4-yl]carbamate?
The IUPAC name of tert-butyl N-[(1E)-1-[4-(methoxycarbonylamino)-2-nitrophenyl]-3-oxohepta-1,6-dien-4-yl]carbamate (CID 126606795) is tert-butyl N-[(1E)-1-[4-(methoxycarbonylamino)-2-nitrophenyl]-3-oxohepta-1,6-dien-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(1E)-1-[4-(methoxycarbonylamino)-2-nitrophenyl]-3-oxohepta-1,6-dien-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[(1E)-1-[4-(methoxycarbonylamino)-2-nitrophenyl]-3-oxohepta-1,6-dien-4-yl]carbamate is C=CCC(NC(=O)OC(C)(C)C)C(=O)/C=C/c1ccc(NC(=O)OC)cc1[N+](=O)[O-].
What is the InChIKey of tert-butyl N-[(1E)-1-[4-(methoxycarbonylamino)-2-nitrophenyl]-3-oxohepta-1,6-dien-4-yl]carbamate?
The InChIKey is FUOUQCLLDOIJPX-PKNBQFBNSA-N. The full InChI is InChI=1S/C20H25N3O7/c1-6-7-15(22-19(26)30-20(2,3)4)17(24)11-9-13-8-10-14(21-18(25)29-5)12-16(13)23(27)28/h6,8-12,15H,1,7H2,2-5H3,(H,21,25)(H,22,26)/b11-9+.
What are the key properties of tert-butyl N-[(1E)-1-[4-(methoxycarbonylamino)-2-nitrophenyl]-3-oxohepta-1,6-dien-4-yl]carbamate?
tert-butyl N-[(1E)-1-[4-(methoxycarbonylamino)-2-nitrophenyl]-3-oxohepta-1,6-dien-4-yl]carbamate has a molecular weight of 419.43 g/mol, XLogP of 3.82, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1E)-1-[4-(methoxycarbonylamino)-2-nitrophenyl]-3-oxohepta-1,6-dien-4-yl]carbamate is sourced from PubChem (CID 126606795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).