tert-butyl (NZ)-N-[[6-hydroxyhex-2-ynyl(methyl)amino]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate

C18H31N3O5 — CID 138970943

IUPACtert-butyl (NZ)-N-[[6-hydroxyhex-2-ynyl(methyl)amino]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
SMILESCN(CC#CCCCO)/C(=N\C(=O)OC(C)(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C18H31N3O5/c1-17(2,3)25-15(23)19-14(20-16(24)26-18(4,5)6)21(7)12-10-8-9-11-13-22/h22H,9,11-13H2,1-7H3,(H,19,20,23,24)
InChIKeyWYXCYYSXFFPAMM-UHFFFAOYSA-N
MW369.46 g/mol
LogP2.51
Rot. Bonds3

About tert-butyl (NZ)-N-[[6-hydroxyhex-2-ynyl(methyl)amino]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate

tert-butyl (NZ)-N-[[6-hydroxyhex-2-ynyl(methyl)amino]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate (PubChem CID 138970943) has the molecular formula C18H31N3O5 and a molecular weight of 369.46 g/mol. Its IUPAC name is tert-butyl (NZ)-N-[[6-hydroxyhex-2-ynyl(methyl)amino]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate.

Molecular Properties

Compound Nametert-butyl (NZ)-N-[[6-hydroxyhex-2-ynyl(methyl)amino]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
PubChem CID138970943
Molecular FormulaC18H31N3O5
Molecular Weight369.46 g/mol
Exact Mass369.23
IUPAC Nametert-butyl (NZ)-N-[[6-hydroxyhex-2-ynyl(methyl)amino]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
SMILESCN(CC#CCCCO)/C(=N\C(=O)OC(C)(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C18H31N3O5/c1-17(2,3)25-15(23)19-14(20-16(24)26-18(4,5)6)21(7)12-10-8-9-11-13-22/h22H,9,11-13H2,1-7H3,(H,19,20,23,24)
InChIKeyWYXCYYSXFFPAMM-UHFFFAOYSA-N
XLogP2.51
TPSA100.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.46
LogP ≤ 52.51
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'}

Analyze tert-butyl (NZ)-N-[[6-hydroxyhex-2-ynyl(methyl)amino]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate with MolForge

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Related Compounds

tert-butyl (NZ)-N-[[hept-2-ynyl(methyl)amino]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
CID 138970942
tert-butyl N-[(Z)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-(6-hydroxyhex-3-ynyl)carbamate
CID 144860171
tert-butyl N-[N'-[[[[ethyl(methyl)amino]-hydroxymethyl]-methylamino]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 155000316
tert-butyl N-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-(6-hydroxyhex-3-ynyl)carbamate
CID 163966186
tert-butyl N-[[but-3-ynyl(methyl)amino]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
CID 173918577
tert-butyl (NE)-N-[[7-hydroxyhept-2-ynyl(methyl)amino]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
CID 51354542

Frequently Asked Questions

What is the IUPAC name of tert-butyl (NZ)-N-[[6-hydroxyhex-2-ynyl(methyl)amino]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate?
The IUPAC name of tert-butyl (NZ)-N-[[6-hydroxyhex-2-ynyl(methyl)amino]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate (CID 138970943) is tert-butyl (NZ)-N-[[6-hydroxyhex-2-ynyl(methyl)amino]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate.
What is the SMILES notation for tert-butyl (NZ)-N-[[6-hydroxyhex-2-ynyl(methyl)amino]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate?
The canonical SMILES for tert-butyl (NZ)-N-[[6-hydroxyhex-2-ynyl(methyl)amino]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate is CN(CC#CCCCO)/C(=N\C(=O)OC(C)(C)C)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (NZ)-N-[[6-hydroxyhex-2-ynyl(methyl)amino]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate?
The InChIKey is WYXCYYSXFFPAMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N3O5/c1-17(2,3)25-15(23)19-14(20-16(24)26-18(4,5)6)21(7)12-10-8-9-11-13-22/h22H,9,11-13H2,1-7H3,(H,19,20,23,24).
What are the key properties of tert-butyl (NZ)-N-[[6-hydroxyhex-2-ynyl(methyl)amino]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate?
tert-butyl (NZ)-N-[[6-hydroxyhex-2-ynyl(methyl)amino]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate has a molecular weight of 369.46 g/mol, XLogP of 2.51, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (NZ)-N-[[6-hydroxyhex-2-ynyl(methyl)amino]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate is sourced from PubChem (CID 138970943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).