methyl (4R,5S,6R)-2-(cyclopropylmethylimino)-1-ethyl-6-methyl-4-phenyl-1,3-diazinane-5-carboxylate

C19H27N3O2 — CID 135871444

IUPACmethyl (4R,5S,6R)-2-(cyclopropylmethylimino)-1-ethyl-6-methyl-4-phenyl-1,3-diazinane-5-carboxylate
SMILESCCN1/C(=N\CC2CC2)N[C@@H](c2ccccc2)[C@H](C(=O)OC)[C@H]1C
InChIInChI=1S/C19H27N3O2/c1-4-22-13(2)16(18(23)24-3)17(15-8-6-5-7-9-15)21-19(22)20-12-14-10-11-14/h5-9,13-14,16-17H,4,10-12H2,1-3H3,(H,20,21)/t13-,16-,17+/m1/s1
InChIKeyFLNLISQVOMAAGW-XYPHTWIQSA-N
MW329.44 g/mol
LogP2.60
Rot. Bonds5

About methyl (4R,5S,6R)-2-(cyclopropylmethylimino)-1-ethyl-6-methyl-4-phenyl-1,3-diazinane-5-carboxylate

methyl (4R,5S,6R)-2-(cyclopropylmethylimino)-1-ethyl-6-methyl-4-phenyl-1,3-diazinane-5-carboxylate (PubChem CID 135871444) has the molecular formula C19H27N3O2 and a molecular weight of 329.44 g/mol. Its IUPAC name is methyl (4R,5S,6R)-2-(cyclopropylmethylimino)-1-ethyl-6-methyl-4-phenyl-1,3-diazinane-5-carboxylate.

Molecular Properties

Compound Namemethyl (4R,5S,6R)-2-(cyclopropylmethylimino)-1-ethyl-6-methyl-4-phenyl-1,3-diazinane-5-carboxylate
PubChem CID135871444
Molecular FormulaC19H27N3O2
Molecular Weight329.44 g/mol
Exact Mass329.21
IUPAC Namemethyl (4R,5S,6R)-2-(cyclopropylmethylimino)-1-ethyl-6-methyl-4-phenyl-1,3-diazinane-5-carboxylate
SMILESCCN1/C(=N\CC2CC2)N[C@@H](c2ccccc2)[C@H](C(=O)OC)[C@H]1C
InChIInChI=1S/C19H27N3O2/c1-4-22-13(2)16(18(23)24-3)17(15-8-6-5-7-9-15)21-19(22)20-12-14-10-11-14/h5-9,13-14,16-17H,4,10-12H2,1-3H3,(H,20,21)/t13-,16-,17+/m1/s1
InChIKeyFLNLISQVOMAAGW-XYPHTWIQSA-N
XLogP2.60
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.44
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (4R,5S,6R)-2-(cyclopropylmethylimino)-1-ethyl-6-methyl-4-phenyl-1,3-diazinane-5-carboxylate?
The IUPAC name of methyl (4R,5S,6R)-2-(cyclopropylmethylimino)-1-ethyl-6-methyl-4-phenyl-1,3-diazinane-5-carboxylate (CID 135871444) is methyl (4R,5S,6R)-2-(cyclopropylmethylimino)-1-ethyl-6-methyl-4-phenyl-1,3-diazinane-5-carboxylate.
What is the SMILES notation for methyl (4R,5S,6R)-2-(cyclopropylmethylimino)-1-ethyl-6-methyl-4-phenyl-1,3-diazinane-5-carboxylate?
The canonical SMILES for methyl (4R,5S,6R)-2-(cyclopropylmethylimino)-1-ethyl-6-methyl-4-phenyl-1,3-diazinane-5-carboxylate is CCN1/C(=N\CC2CC2)N[C@@H](c2ccccc2)[C@H](C(=O)OC)[C@H]1C.
What is the InChIKey of methyl (4R,5S,6R)-2-(cyclopropylmethylimino)-1-ethyl-6-methyl-4-phenyl-1,3-diazinane-5-carboxylate?
The InChIKey is FLNLISQVOMAAGW-XYPHTWIQSA-N. The full InChI is InChI=1S/C19H27N3O2/c1-4-22-13(2)16(18(23)24-3)17(15-8-6-5-7-9-15)21-19(22)20-12-14-10-11-14/h5-9,13-14,16-17H,4,10-12H2,1-3H3,(H,20,21)/t13-,16-,17+/m1/s1.
What are the key properties of methyl (4R,5S,6R)-2-(cyclopropylmethylimino)-1-ethyl-6-methyl-4-phenyl-1,3-diazinane-5-carboxylate?
methyl (4R,5S,6R)-2-(cyclopropylmethylimino)-1-ethyl-6-methyl-4-phenyl-1,3-diazinane-5-carboxylate has a molecular weight of 329.44 g/mol, XLogP of 2.60, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R,5S,6R)-2-(cyclopropylmethylimino)-1-ethyl-6-methyl-4-phenyl-1,3-diazinane-5-carboxylate is sourced from PubChem (CID 135871444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).