methyl (3R)-5-(diaminomethylideneamino)-3-methyl-4-(methylamino)cyclohexene-1-carboxylate

C11H20N4O2 — CID 59954547

IUPACmethyl (3R)-5-(diaminomethylideneamino)-3-methyl-4-(methylamino)cyclohexene-1-carboxylate
SMILESCNC1C(N=C(N)N)CC(C(=O)OC)=C[C@H]1C
InChIInChI=1S/C11H20N4O2/c1-6-4-7(10(16)17-3)5-8(9(6)14-2)15-11(12)13/h4,6,8-9,14H,5H2,1-3H3,(H4,12,13,15)/t6-,8?,9?/m1/s1
InChIKeyKPOBBQSBPJNLSF-KXNKJCORSA-N
MW240.31 g/mol
LogP-0.64
Rot. Bonds3

About methyl (3R)-5-(diaminomethylideneamino)-3-methyl-4-(methylamino)cyclohexene-1-carboxylate

methyl (3R)-5-(diaminomethylideneamino)-3-methyl-4-(methylamino)cyclohexene-1-carboxylate (PubChem CID 59954547) has the molecular formula C11H20N4O2 and a molecular weight of 240.31 g/mol. Its IUPAC name is methyl (3R)-5-(diaminomethylideneamino)-3-methyl-4-(methylamino)cyclohexene-1-carboxylate.

Molecular Properties

Compound Namemethyl (3R)-5-(diaminomethylideneamino)-3-methyl-4-(methylamino)cyclohexene-1-carboxylate
PubChem CID59954547
Molecular FormulaC11H20N4O2
Molecular Weight240.31 g/mol
Exact Mass240.16
IUPAC Namemethyl (3R)-5-(diaminomethylideneamino)-3-methyl-4-(methylamino)cyclohexene-1-carboxylate
SMILESCNC1C(N=C(N)N)CC(C(=O)OC)=C[C@H]1C
InChIInChI=1S/C11H20N4O2/c1-6-4-7(10(16)17-3)5-8(9(6)14-2)15-11(12)13/h4,6,8-9,14H,5H2,1-3H3,(H4,12,13,15)/t6-,8?,9?/m1/s1
InChIKeyKPOBBQSBPJNLSF-KXNKJCORSA-N
XLogP-0.64
TPSA102.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.31
LogP ≤ 5-0.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (3R,4R,5S)-4-acetamido-5-amino-3-pentan-3-yloxycyclohexene-1-carboxylate;ethyl (3R,4R,5S)-4-acetamido-5-(diaminomethylideneamino)-3-pentan-3-yloxycyclohexene-1-carboxylate
CID 158553070
methyl (3R,4R,5S)-4-acetamido-5-azido-3-methoxycyclohexene-1-carboxylate
CID 15283982
prop-2-ynyl (3R,4R,5S)-5-(diaminomethylideneamino)-4-[(2,2-difluoroacetyl)amino]-3-pentan-3-yloxycyclohexene-1-carboxylate
CID 140621089
octyl (3R,4R,5S)-5-(diaminomethylideneamino)-3-(2-ethylbutyl)-4-(propan-2-ylamino)cyclohexene-1-carboxylate
CID 175368764
methyl (1R,5R,6R)-5-methylbicyclo[4.1.0]hept-2-ene-3-carboxylate
CID 90367071
methyl (1S,6S)-5-azidobicyclo[4.1.0]hept-2-ene-3-carboxylate
CID 59954426
methyl (3R,4S,5S)-4,5-diamino-3-(3-methylbutan-2-yl)cyclohexene-1-carboxylate
CID 58633239
methyl (3R,4S,5R)-3,5-dihydroxy-4-methoxycyclohexene-1-carboxylate
CID 16756813
(3R,4R,5S)-4-acetamido-5-(diaminomethylideneamino)-3-[(3R)-3-ethoxypiperidin-1-yl]cyclohexene-1-carboxylic acid
CID 72720641
(3R,4R,5S)-4-acetamido-5-(diaminomethylideneamino)-3-[(3S)-3-(ethylcarbamoyloxymethyl)piperidin-1-yl]cyclohexene-1-carboxylic acid
CID 72721959
methyl (1S,5R,7R)-7-hydroxybicyclo[3.2.1]oct-2-ene-3-carboxylate
CID 155819717
methyl bicyclo[3.2.1]oct-2-ene-3-carboxylate
CID 13329635

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-5-(diaminomethylideneamino)-3-methyl-4-(methylamino)cyclohexene-1-carboxylate?
The IUPAC name of methyl (3R)-5-(diaminomethylideneamino)-3-methyl-4-(methylamino)cyclohexene-1-carboxylate (CID 59954547) is methyl (3R)-5-(diaminomethylideneamino)-3-methyl-4-(methylamino)cyclohexene-1-carboxylate.
What is the SMILES notation for methyl (3R)-5-(diaminomethylideneamino)-3-methyl-4-(methylamino)cyclohexene-1-carboxylate?
The canonical SMILES for methyl (3R)-5-(diaminomethylideneamino)-3-methyl-4-(methylamino)cyclohexene-1-carboxylate is CNC1C(N=C(N)N)CC(C(=O)OC)=C[C@H]1C.
What is the InChIKey of methyl (3R)-5-(diaminomethylideneamino)-3-methyl-4-(methylamino)cyclohexene-1-carboxylate?
The InChIKey is KPOBBQSBPJNLSF-KXNKJCORSA-N. The full InChI is InChI=1S/C11H20N4O2/c1-6-4-7(10(16)17-3)5-8(9(6)14-2)15-11(12)13/h4,6,8-9,14H,5H2,1-3H3,(H4,12,13,15)/t6-,8?,9?/m1/s1.
What are the key properties of methyl (3R)-5-(diaminomethylideneamino)-3-methyl-4-(methylamino)cyclohexene-1-carboxylate?
methyl (3R)-5-(diaminomethylideneamino)-3-methyl-4-(methylamino)cyclohexene-1-carboxylate has a molecular weight of 240.31 g/mol, XLogP of -0.64, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-5-(diaminomethylideneamino)-3-methyl-4-(methylamino)cyclohexene-1-carboxylate is sourced from PubChem (CID 59954547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).