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

C19H32ClN3O4 — CID 138970944

IUPACtert-butyl (NZ)-N-[[7-chlorohept-2-ynyl(methyl)amino]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
SMILESCN(CC#CCCCCCl)/C(=N\C(=O)OC(C)(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C19H32ClN3O4/c1-18(2,3)26-16(24)21-15(22-17(25)27-19(4,5)6)23(7)14-12-10-8-9-11-13-20/h8-9,11,13-14H2,1-7H3,(H,21,22,24,25)
InChIKeyDZJHJPKUUXICAD-UHFFFAOYSA-N
MW401.94 g/mol
LogP4.15
Rot. Bonds4

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

tert-butyl (NZ)-N-[[7-chlorohept-2-ynyl(methyl)amino]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate (PubChem CID 138970944) has the molecular formula C19H32ClN3O4 and a molecular weight of 401.94 g/mol. Its IUPAC name is tert-butyl (NZ)-N-[[7-chlorohept-2-ynyl(methyl)amino]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate.

Molecular Properties

Compound Nametert-butyl (NZ)-N-[[7-chlorohept-2-ynyl(methyl)amino]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
PubChem CID138970944
Molecular FormulaC19H32ClN3O4
Molecular Weight401.94 g/mol
Exact Mass401.21
IUPAC Nametert-butyl (NZ)-N-[[7-chlorohept-2-ynyl(methyl)amino]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
SMILESCN(CC#CCCCCCl)/C(=N\C(=O)OC(C)(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C19H32ClN3O4/c1-18(2,3)26-16(24)21-15(22-17(25)27-19(4,5)6)23(7)14-12-10-8-9-11-13-20/h8-9,11,13-14H2,1-7H3,(H,21,22,24,25)
InChIKeyDZJHJPKUUXICAD-UHFFFAOYSA-N
XLogP4.15
TPSA80.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.94
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', '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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Related Compounds

tert-butyl (NZ)-N-[[hept-2-ynyl(methyl)amino]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
CID 138970942

Frequently Asked Questions

What is the IUPAC name of tert-butyl (NZ)-N-[[7-chlorohept-2-ynyl(methyl)amino]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate?
The IUPAC name of tert-butyl (NZ)-N-[[7-chlorohept-2-ynyl(methyl)amino]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate (CID 138970944) is tert-butyl (NZ)-N-[[7-chlorohept-2-ynyl(methyl)amino]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate.
What is the SMILES notation for tert-butyl (NZ)-N-[[7-chlorohept-2-ynyl(methyl)amino]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate?
The canonical SMILES for tert-butyl (NZ)-N-[[7-chlorohept-2-ynyl(methyl)amino]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate is CN(CC#CCCCCCl)/C(=N\C(=O)OC(C)(C)C)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (NZ)-N-[[7-chlorohept-2-ynyl(methyl)amino]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate?
The InChIKey is DZJHJPKUUXICAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32ClN3O4/c1-18(2,3)26-16(24)21-15(22-17(25)27-19(4,5)6)23(7)14-12-10-8-9-11-13-20/h8-9,11,13-14H2,1-7H3,(H,21,22,24,25).
What are the key properties of tert-butyl (NZ)-N-[[7-chlorohept-2-ynyl(methyl)amino]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate?
tert-butyl (NZ)-N-[[7-chlorohept-2-ynyl(methyl)amino]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate has a molecular weight of 401.94 g/mol, XLogP of 4.15, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (NZ)-N-[[7-chlorohept-2-ynyl(methyl)amino]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate is sourced from PubChem (CID 138970944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).