tert-butyl N-[(3Z)-3-[1-cyano-2-(methylamino)-2-oxoethylidene]-5-methylcyclohexen-1-yl]carbamate;formaldehyde

C17H25N3O4 — CID 145365464

IUPACtert-butyl N-[(3Z)-3-[1-cyano-2-(methylamino)-2-oxoethylidene]-5-methylcyclohexen-1-yl]carbamate;formaldehyde
SMILESC=O.CNC(=O)/C(C#N)=C1\C=C(NC(=O)OC(C)(C)C)CC(C)C1
InChIInChI=1S/C16H23N3O3.CH2O/c1-10-6-11(13(9-17)14(20)18-5)8-12(7-10)19-15(21)22-16(2,3)4;1-2/h8,10H,6-7H2,1-5H3,(H,18,20)(H,19,21);1H2/b13-11-;
InChIKeyZPPVNTMDTZEXNQ-KEHAOADBSA-N
MW335.40 g/mol
LogP2.21
Rot. Bonds2

About tert-butyl N-[(3Z)-3-[1-cyano-2-(methylamino)-2-oxoethylidene]-5-methylcyclohexen-1-yl]carbamate;formaldehyde

tert-butyl N-[(3Z)-3-[1-cyano-2-(methylamino)-2-oxoethylidene]-5-methylcyclohexen-1-yl]carbamate;formaldehyde (PubChem CID 145365464) has the molecular formula C17H25N3O4 and a molecular weight of 335.40 g/mol. Its IUPAC name is tert-butyl N-[(3Z)-3-[1-cyano-2-(methylamino)-2-oxoethylidene]-5-methylcyclohexen-1-yl]carbamate;formaldehyde.

Molecular Properties

Compound Nametert-butyl N-[(3Z)-3-[1-cyano-2-(methylamino)-2-oxoethylidene]-5-methylcyclohexen-1-yl]carbamate;formaldehyde
PubChem CID145365464
Molecular FormulaC17H25N3O4
Molecular Weight335.40 g/mol
Exact Mass335.18
IUPAC Nametert-butyl N-[(3Z)-3-[1-cyano-2-(methylamino)-2-oxoethylidene]-5-methylcyclohexen-1-yl]carbamate;formaldehyde
SMILESC=O.CNC(=O)/C(C#N)=C1\C=C(NC(=O)OC(C)(C)C)CC(C)C1
InChIInChI=1S/C16H23N3O3.CH2O/c1-10-6-11(13(9-17)14(20)18-5)8-12(7-10)19-15(21)22-16(2,3)4;1-2/h8,10H,6-7H2,1-5H3,(H,18,20)(H,19,21);1H2/b13-11-;
InChIKeyZPPVNTMDTZEXNQ-KEHAOADBSA-N
XLogP2.21
TPSA108.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(3Z)-3-(2-amino-1-cyano-2-oxoethylidene)cyclohexen-1-yl]carbamate
CID 146673861
tert-butyl N-(1,2-dihydroazet-3-yl)carbamate
CID 68933246
tert-butyl N-(3-tert-butyl-5-cyanophenyl)carbamate
CID 58902321
tert-butyl N-(4-amino-3-cyano-5-methylphenyl)carbamate
CID 82013863
tert-butyl N-(3-methylcyclohexa-1,5-dien-1-yl)carbamate
CID 91074692
tert-butyl N-methylcarbamate;ethane
CID 142957488
tert-butyl N-[3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate
CID 123753749
tert-butyl N-(3,5-dimethylphenyl)carbamate;ethane
CID 143766104
tert-butyl N-[6-(2-cyanopropan-2-yl)-3-pyridinyl]carbamate
CID 130338485
tert-butyl N-(2-oxo-3H-pyridin-4-yl)carbamate
CID 90795841
tert-butyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazin-2-yl]carbamate
CID 11012344
tert-butyl N-(2-cyanopropan-2-ylamino)carbamate
CID 45091909

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3Z)-3-[1-cyano-2-(methylamino)-2-oxoethylidene]-5-methylcyclohexen-1-yl]carbamate;formaldehyde?
The IUPAC name of tert-butyl N-[(3Z)-3-[1-cyano-2-(methylamino)-2-oxoethylidene]-5-methylcyclohexen-1-yl]carbamate;formaldehyde (CID 145365464) is tert-butyl N-[(3Z)-3-[1-cyano-2-(methylamino)-2-oxoethylidene]-5-methylcyclohexen-1-yl]carbamate;formaldehyde.
What is the SMILES notation for tert-butyl N-[(3Z)-3-[1-cyano-2-(methylamino)-2-oxoethylidene]-5-methylcyclohexen-1-yl]carbamate;formaldehyde?
The canonical SMILES for tert-butyl N-[(3Z)-3-[1-cyano-2-(methylamino)-2-oxoethylidene]-5-methylcyclohexen-1-yl]carbamate;formaldehyde is C=O.CNC(=O)/C(C#N)=C1\C=C(NC(=O)OC(C)(C)C)CC(C)C1.
What is the InChIKey of tert-butyl N-[(3Z)-3-[1-cyano-2-(methylamino)-2-oxoethylidene]-5-methylcyclohexen-1-yl]carbamate;formaldehyde?
The InChIKey is ZPPVNTMDTZEXNQ-KEHAOADBSA-N. The full InChI is InChI=1S/C16H23N3O3.CH2O/c1-10-6-11(13(9-17)14(20)18-5)8-12(7-10)19-15(21)22-16(2,3)4;1-2/h8,10H,6-7H2,1-5H3,(H,18,20)(H,19,21);1H2/b13-11-;.
What are the key properties of tert-butyl N-[(3Z)-3-[1-cyano-2-(methylamino)-2-oxoethylidene]-5-methylcyclohexen-1-yl]carbamate;formaldehyde?
tert-butyl N-[(3Z)-3-[1-cyano-2-(methylamino)-2-oxoethylidene]-5-methylcyclohexen-1-yl]carbamate;formaldehyde has a molecular weight of 335.40 g/mol, XLogP of 2.21, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3Z)-3-[1-cyano-2-(methylamino)-2-oxoethylidene]-5-methylcyclohexen-1-yl]carbamate;formaldehyde is sourced from PubChem (CID 145365464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).