tert-butyl N-(3-oxopropyl)carbamate;ethyl (E)-4-diethoxyphosphorylbut-2-enoate;ethyl (2E,4E)-7-[(2-methylpropan-2-yl)oxycarbonylamino]hepta-2,4-dienoate

C32H57N2O12P — CID 158684486

IUPACtert-butyl N-(3-oxopropyl)carbamate;ethyl (E)-4-diethoxyphosphorylbut-2-enoate;ethyl (2E,4E)-7-[(2-methylpropan-2-yl)oxycarbonylamino]hepta-2,4-dienoate
SMILESCC(C)(C)OC(=O)NCCC=O.CCOC(=O)/C=C/C=C/CCNC(=O)OC(C)(C)C.CCOC(=O)/C=C/CP(=O)(OCC)OCC
InChIInChI=1S/C14H23NO4.C10H19O5P.C8H15NO3/c1-5-18-12(16)10-8-6-7-9-11-15-13(17)19-14(2,3)4;1-4-13-10(11)8-7-9-16(12,14-5-2)15-6-3;1-8(2,3)12-7(11)9-5-4-6-10/h6-8,10H,5,9,11H2,1-4H3,(H,15,17);7-8H,4-6,9H2,1-3H3;6H,4-5H2,1-3H3,(H,9,11)/b7-6+,10-8+;8-7+;
InChIKeyIFOBJWPAAXNMKX-TYUHFGIESA-N
MW692.78 g/mol
LogP6.05
Rot. Bonds17

About tert-butyl N-(3-oxopropyl)carbamate;ethyl (E)-4-diethoxyphosphorylbut-2-enoate;ethyl (2E,4E)-7-[(2-methylpropan-2-yl)oxycarbonylamino]hepta-2,4-dienoate

tert-butyl N-(3-oxopropyl)carbamate;ethyl (E)-4-diethoxyphosphorylbut-2-enoate;ethyl (2E,4E)-7-[(2-methylpropan-2-yl)oxycarbonylamino]hepta-2,4-dienoate (PubChem CID 158684486) has the molecular formula C32H57N2O12P and a molecular weight of 692.78 g/mol. Its IUPAC name is tert-butyl N-(3-oxopropyl)carbamate;ethyl (E)-4-diethoxyphosphorylbut-2-enoate;ethyl (2E,4E)-7-[(2-methylpropan-2-yl)oxycarbonylamino]hepta-2,4-dienoate.

Molecular Properties

Compound Nametert-butyl N-(3-oxopropyl)carbamate;ethyl (E)-4-diethoxyphosphorylbut-2-enoate;ethyl (2E,4E)-7-[(2-methylpropan-2-yl)oxycarbonylamino]hepta-2,4-dienoate
PubChem CID158684486
Molecular FormulaC32H57N2O12P
Molecular Weight692.78 g/mol
Exact Mass692.36
IUPAC Nametert-butyl N-(3-oxopropyl)carbamate;ethyl (E)-4-diethoxyphosphorylbut-2-enoate;ethyl (2E,4E)-7-[(2-methylpropan-2-yl)oxycarbonylamino]hepta-2,4-dienoate
SMILESCC(C)(C)OC(=O)NCCC=O.CCOC(=O)/C=C/C=C/CCNC(=O)OC(C)(C)C.CCOC(=O)/C=C/CP(=O)(OCC)OCC
InChIInChI=1S/C14H23NO4.C10H19O5P.C8H15NO3/c1-5-18-12(16)10-8-6-7-9-11-15-13(17)19-14(2,3)4;1-4-13-10(11)8-7-9-16(12,14-5-2)15-6-3;1-8(2,3)12-7(11)9-5-4-6-10/h6-8,10H,5,9,11H2,1-4H3,(H,15,17);7-8H,4-6,9H2,1-3H3;6H,4-5H2,1-3H3,(H,9,11)/b7-6+,10-8+;8-7+;
InChIKeyIFOBJWPAAXNMKX-TYUHFGIESA-N
XLogP6.05
TPSA181.86 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500692.78
LogP ≤ 56.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

ethyl (2E,4E,6E)-9-[(2-methylpropan-2-yl)oxycarbonylamino]nona-2,4,6-trienoate
CID 71600473
ethyl (Z)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enoate
CID 165352188
tert-butyl (E)-4-diethoxyphosphorylbut-2-enoate
CID 15660626
2-trimethylsilylethyl (E)-4-diethoxyphosphorylbut-2-enoate
CID 11001810
ethyl 4-dimethoxyphosphorylbut-2-enoate
CID 71350165
tert-butyl N-[2-(diethoxyphosphorylmethylamino)-2-oxoethyl]carbamate
CID 134929543
ethyl 4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoate
CID 54234690
tert-butyl N-[(4E,6Z)-7-methoxyhepta-4,6-dienyl]carbamate
CID 11160831
3-aminopropan-1-ol;tert-butyl N-[(E,5E)-5-(dimethylhydrazinylidene)pent-3-enyl]carbamate;tert-butyl N-(3-hydroxypropyl)carbamate;tert-butyl N-[(E)-5-oxopent-3-enyl]carbamate;tert-butyl N-(3-oxopropyl)carbamate
CID 172965508
tert-butyl N-[5-oxo-5-(3-oxopropylamino)pentyl]carbamate
CID 54132798
ethyl hepta-2,4-dienoate
CID 54483010
7-ethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxohept-5-enoic acid
CID 123357313

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(3-oxopropyl)carbamate;ethyl (E)-4-diethoxyphosphorylbut-2-enoate;ethyl (2E,4E)-7-[(2-methylpropan-2-yl)oxycarbonylamino]hepta-2,4-dienoate?
The IUPAC name of tert-butyl N-(3-oxopropyl)carbamate;ethyl (E)-4-diethoxyphosphorylbut-2-enoate;ethyl (2E,4E)-7-[(2-methylpropan-2-yl)oxycarbonylamino]hepta-2,4-dienoate (CID 158684486) is tert-butyl N-(3-oxopropyl)carbamate;ethyl (E)-4-diethoxyphosphorylbut-2-enoate;ethyl (2E,4E)-7-[(2-methylpropan-2-yl)oxycarbonylamino]hepta-2,4-dienoate.
What is the SMILES notation for tert-butyl N-(3-oxopropyl)carbamate;ethyl (E)-4-diethoxyphosphorylbut-2-enoate;ethyl (2E,4E)-7-[(2-methylpropan-2-yl)oxycarbonylamino]hepta-2,4-dienoate?
The canonical SMILES for tert-butyl N-(3-oxopropyl)carbamate;ethyl (E)-4-diethoxyphosphorylbut-2-enoate;ethyl (2E,4E)-7-[(2-methylpropan-2-yl)oxycarbonylamino]hepta-2,4-dienoate is CC(C)(C)OC(=O)NCCC=O.CCOC(=O)/C=C/C=C/CCNC(=O)OC(C)(C)C.CCOC(=O)/C=C/CP(=O)(OCC)OCC.
What is the InChIKey of tert-butyl N-(3-oxopropyl)carbamate;ethyl (E)-4-diethoxyphosphorylbut-2-enoate;ethyl (2E,4E)-7-[(2-methylpropan-2-yl)oxycarbonylamino]hepta-2,4-dienoate?
The InChIKey is IFOBJWPAAXNMKX-TYUHFGIESA-N. The full InChI is InChI=1S/C14H23NO4.C10H19O5P.C8H15NO3/c1-5-18-12(16)10-8-6-7-9-11-15-13(17)19-14(2,3)4;1-4-13-10(11)8-7-9-16(12,14-5-2)15-6-3;1-8(2,3)12-7(11)9-5-4-6-10/h6-8,10H,5,9,11H2,1-4H3,(H,15,17);7-8H,4-6,9H2,1-3H3;6H,4-5H2,1-3H3,(H,9,11)/b7-6+,10-8+;8-7+;.
What are the key properties of tert-butyl N-(3-oxopropyl)carbamate;ethyl (E)-4-diethoxyphosphorylbut-2-enoate;ethyl (2E,4E)-7-[(2-methylpropan-2-yl)oxycarbonylamino]hepta-2,4-dienoate?
tert-butyl N-(3-oxopropyl)carbamate;ethyl (E)-4-diethoxyphosphorylbut-2-enoate;ethyl (2E,4E)-7-[(2-methylpropan-2-yl)oxycarbonylamino]hepta-2,4-dienoate has a molecular weight of 692.78 g/mol, XLogP of 6.05, 17 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(3-oxopropyl)carbamate;ethyl (E)-4-diethoxyphosphorylbut-2-enoate;ethyl (2E,4E)-7-[(2-methylpropan-2-yl)oxycarbonylamino]hepta-2,4-dienoate is sourced from PubChem (CID 158684486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).