tert-butyl (NE)-N-[[7-hydroxyhept-2-ynyl(methyl)amino]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate

C19H33N3O5 — CID 51354542

IUPACtert-butyl (NE)-N-[[7-hydroxyhept-2-ynyl(methyl)amino]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
SMILESCN(CC#CCCCCO)/C(=N/C(=O)OC(C)(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C19H33N3O5/c1-18(2,3)26-16(24)20-15(21-17(25)27-19(4,5)6)22(7)13-11-9-8-10-12-14-23/h23H,8,10,12-14H2,1-7H3,(H,20,21,24,25)
InChIKeyNZRDYROFADXDGO-UHFFFAOYSA-N
MW383.49 g/mol
LogP2.90
Rot. Bonds4

About tert-butyl (NE)-N-[[7-hydroxyhept-2-ynyl(methyl)amino]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate

tert-butyl (NE)-N-[[7-hydroxyhept-2-ynyl(methyl)amino]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate (PubChem CID 51354542) has the molecular formula C19H33N3O5 and a molecular weight of 383.49 g/mol. Its IUPAC name is tert-butyl (NE)-N-[[7-hydroxyhept-2-ynyl(methyl)amino]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate.

Molecular Properties

Compound Nametert-butyl (NE)-N-[[7-hydroxyhept-2-ynyl(methyl)amino]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
PubChem CID51354542
Molecular FormulaC19H33N3O5
Molecular Weight383.49 g/mol
Exact Mass383.24
IUPAC Nametert-butyl (NE)-N-[[7-hydroxyhept-2-ynyl(methyl)amino]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
SMILESCN(CC#CCCCCO)/C(=N/C(=O)OC(C)(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C19H33N3O5/c1-18(2,3)26-16(24)20-15(21-17(25)27-19(4,5)6)22(7)13-11-9-8-10-12-14-23/h23H,8,10,12-14H2,1-7H3,(H,20,21,24,25)
InChIKeyNZRDYROFADXDGO-UHFFFAOYSA-N
XLogP2.90
TPSA100.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.49
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (NE)-N-[[7-hydroxyhept-2-ynyl(methyl)amino]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate?
The IUPAC name of tert-butyl (NE)-N-[[7-hydroxyhept-2-ynyl(methyl)amino]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate (CID 51354542) is tert-butyl (NE)-N-[[7-hydroxyhept-2-ynyl(methyl)amino]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate.
What is the SMILES notation for tert-butyl (NE)-N-[[7-hydroxyhept-2-ynyl(methyl)amino]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate?
The canonical SMILES for tert-butyl (NE)-N-[[7-hydroxyhept-2-ynyl(methyl)amino]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate is CN(CC#CCCCCO)/C(=N/C(=O)OC(C)(C)C)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (NE)-N-[[7-hydroxyhept-2-ynyl(methyl)amino]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate?
The InChIKey is NZRDYROFADXDGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33N3O5/c1-18(2,3)26-16(24)20-15(21-17(25)27-19(4,5)6)22(7)13-11-9-8-10-12-14-23/h23H,8,10,12-14H2,1-7H3,(H,20,21,24,25).
What are the key properties of tert-butyl (NE)-N-[[7-hydroxyhept-2-ynyl(methyl)amino]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate?
tert-butyl (NE)-N-[[7-hydroxyhept-2-ynyl(methyl)amino]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate has a molecular weight of 383.49 g/mol, XLogP of 2.90, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (NE)-N-[[7-hydroxyhept-2-ynyl(methyl)amino]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate is sourced from PubChem (CID 51354542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).