dimethyl 2-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-2H-pyridin-5-yl]prop-2-enyl]propanedioate

C18H27NO6 — CID 11110978

IUPACdimethyl 2-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-2H-pyridin-5-yl]prop-2-enyl]propanedioate
SMILESC=C(CC(C(=O)OC)C(=O)OC)C1=CN(C(=O)OC(C)(C)C)CCC1
InChIInChI=1S/C18H27NO6/c1-12(10-14(15(20)23-5)16(21)24-6)13-8-7-9-19(11-13)17(22)25-18(2,3)4/h11,14H,1,7-10H2,2-6H3
InChIKeyDUJVDVDBKHOOBZ-UHFFFAOYSA-N
MW353.42 g/mol
LogP2.81
Rot. Bonds5

About dimethyl 2-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-2H-pyridin-5-yl]prop-2-enyl]propanedioate

dimethyl 2-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-2H-pyridin-5-yl]prop-2-enyl]propanedioate (PubChem CID 11110978) has the molecular formula C18H27NO6 and a molecular weight of 353.42 g/mol. Its IUPAC name is dimethyl 2-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-2H-pyridin-5-yl]prop-2-enyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-2H-pyridin-5-yl]prop-2-enyl]propanedioate
PubChem CID11110978
Molecular FormulaC18H27NO6
Molecular Weight353.42 g/mol
Exact Mass353.18
IUPAC Namedimethyl 2-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-2H-pyridin-5-yl]prop-2-enyl]propanedioate
SMILESC=C(CC(C(=O)OC)C(=O)OC)C1=CN(C(=O)OC(C)(C)C)CCC1
InChIInChI=1S/C18H27NO6/c1-12(10-14(15(20)23-5)16(21)24-6)13-8-7-9-19(11-13)17(22)25-18(2,3)4/h11,14H,1,7-10H2,2-6H3
InChIKeyDUJVDVDBKHOOBZ-UHFFFAOYSA-N
XLogP2.81
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze dimethyl 2-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-2H-pyridin-5-yl]prop-2-enyl]propanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 5-prop-1-en-2-yl-3,4-dihydro-2H-pyridine-1-carboxylate
CID 14495058
1-O-tert-butyl 4-O-ethyl 2,3-dihydropyrrole-1,4-dicarboxylate
CID 11806783
tert-butyl 5-pyrrolidin-1-yl-3,4-dihydro-2H-pyridine-1-carboxylate
CID 58101280
tert-butyl 5-(3,5-dimethoxyphenyl)-3,4-dihydro-2H-pyridine-1-carboxylate
CID 90103303
methyl 5-(2,2,2-trifluoroacetyl)-3,4-dihydro-2H-pyridine-1-carboxylate
CID 57345047
tert-butyl 5-(4-methoxycarbonylphenyl)-3,4-dihydro-2H-pyridine-1-carboxylate
CID 177118815
3-O,3-O-ditert-butyl 1-O,1-O-dimethyl propane-1,1,3,3-tetracarboxylate
CID 141234633
4-O-benzyl 1-O-tert-butyl 2,3-dihydropyrrole-1,4-dicarboxylate
CID 10566356
methyl 1-propanoyl-3,4-dihydro-2H-pyridine-5-carboxylate
CID 14387429
tert-butyl 3-methyl-2H-azete-1-carboxylate
CID 163575848
tert-butyl 5-(6-amino-3-pyridinyl)-3,4-dihydro-2H-pyridine-1-carboxylate
CID 137425775
tert-butyl 6-pyrimidin-5-yl-2,3,4,5-tetrahydroazepine-1-carboxylate
CID 154779324

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-2H-pyridin-5-yl]prop-2-enyl]propanedioate?
The IUPAC name of dimethyl 2-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-2H-pyridin-5-yl]prop-2-enyl]propanedioate (CID 11110978) is dimethyl 2-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-2H-pyridin-5-yl]prop-2-enyl]propanedioate.
What is the SMILES notation for dimethyl 2-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-2H-pyridin-5-yl]prop-2-enyl]propanedioate?
The canonical SMILES for dimethyl 2-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-2H-pyridin-5-yl]prop-2-enyl]propanedioate is C=C(CC(C(=O)OC)C(=O)OC)C1=CN(C(=O)OC(C)(C)C)CCC1.
What is the InChIKey of dimethyl 2-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-2H-pyridin-5-yl]prop-2-enyl]propanedioate?
The InChIKey is DUJVDVDBKHOOBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO6/c1-12(10-14(15(20)23-5)16(21)24-6)13-8-7-9-19(11-13)17(22)25-18(2,3)4/h11,14H,1,7-10H2,2-6H3.
What are the key properties of dimethyl 2-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-2H-pyridin-5-yl]prop-2-enyl]propanedioate?
dimethyl 2-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-2H-pyridin-5-yl]prop-2-enyl]propanedioate has a molecular weight of 353.42 g/mol, XLogP of 2.81, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-2H-pyridin-5-yl]prop-2-enyl]propanedioate is sourced from PubChem (CID 11110978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).