7-O-tert-butyl 1-O-ethyl (E,6S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hept-2-enedioate

C18H31NO6 — CID 162400590

IUPAC7-O-tert-butyl 1-O-ethyl (E,6S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hept-2-enedioate
SMILESCCOC(=O)/C=C/CC[C@H](NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C18H31NO6/c1-8-23-14(20)12-10-9-11-13(15(21)24-17(2,3)4)19-16(22)25-18(5,6)7/h10,12-13H,8-9,11H2,1-7H3,(H,19,22)/b12-10+/t13-/m0/s1
InChIKeyNTCXOYPGYJRERE-XSNHNAGMSA-N
MW357.45 g/mol
LogP3.12
Rot. Bonds7

About 7-O-tert-butyl 1-O-ethyl (E,6S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hept-2-enedioate

7-O-tert-butyl 1-O-ethyl (E,6S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hept-2-enedioate (PubChem CID 162400590) has the molecular formula C18H31NO6 and a molecular weight of 357.45 g/mol. Its IUPAC name is 7-O-tert-butyl 1-O-ethyl (E,6S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hept-2-enedioate.

Molecular Properties

Compound Name7-O-tert-butyl 1-O-ethyl (E,6S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hept-2-enedioate
PubChem CID162400590
Molecular FormulaC18H31NO6
Molecular Weight357.45 g/mol
Exact Mass357.22
IUPAC Name7-O-tert-butyl 1-O-ethyl (E,6S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hept-2-enedioate
SMILESCCOC(=O)/C=C/CC[C@H](NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C18H31NO6/c1-8-23-14(20)12-10-9-11-13(15(21)24-17(2,3)4)19-16(22)25-18(5,6)7/h10,12-13H,8-9,11H2,1-7H3,(H,19,22)/b12-10+/t13-/m0/s1
InChIKeyNTCXOYPGYJRERE-XSNHNAGMSA-N
XLogP3.12
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-O-tert-butyl 1-O-ethyl (E,6S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hept-2-enedioate?
The IUPAC name of 7-O-tert-butyl 1-O-ethyl (E,6S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hept-2-enedioate (CID 162400590) is 7-O-tert-butyl 1-O-ethyl (E,6S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hept-2-enedioate.
What is the SMILES notation for 7-O-tert-butyl 1-O-ethyl (E,6S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hept-2-enedioate?
The canonical SMILES for 7-O-tert-butyl 1-O-ethyl (E,6S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hept-2-enedioate is CCOC(=O)/C=C/CC[C@H](NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of 7-O-tert-butyl 1-O-ethyl (E,6S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hept-2-enedioate?
The InChIKey is NTCXOYPGYJRERE-XSNHNAGMSA-N. The full InChI is InChI=1S/C18H31NO6/c1-8-23-14(20)12-10-9-11-13(15(21)24-17(2,3)4)19-16(22)25-18(5,6)7/h10,12-13H,8-9,11H2,1-7H3,(H,19,22)/b12-10+/t13-/m0/s1.
What are the key properties of 7-O-tert-butyl 1-O-ethyl (E,6S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hept-2-enedioate?
7-O-tert-butyl 1-O-ethyl (E,6S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hept-2-enedioate has a molecular weight of 357.45 g/mol, XLogP of 3.12, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-O-tert-butyl 1-O-ethyl (E,6S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hept-2-enedioate is sourced from PubChem (CID 162400590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).