methyl 3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C15H26N2O4 — CID 175045101

IUPACmethyl 3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCOC(=O)C(CC1=CCCN(C)C1)NC(=O)OC(C)(C)C
InChIInChI=1S/C15H26N2O4/c1-15(2,3)21-14(19)16-12(13(18)20-5)9-11-7-6-8-17(4)10-11/h7,12H,6,8-10H2,1-5H3,(H,16,19)
InChIKeyGJSBZGDUIAYZQD-UHFFFAOYSA-N
MW298.38 g/mol
LogP1.70
Rot. Bonds4

About methyl 3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

methyl 3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 175045101) has the molecular formula C15H26N2O4 and a molecular weight of 298.38 g/mol. Its IUPAC name is methyl 3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID175045101
Molecular FormulaC15H26N2O4
Molecular Weight298.38 g/mol
Exact Mass298.19
IUPAC Namemethyl 3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCOC(=O)C(CC1=CCCN(C)C1)NC(=O)OC(C)(C)C
InChIInChI=1S/C15H26N2O4/c1-15(2,3)21-14(19)16-12(13(18)20-5)9-11-7-6-8-17(4)10-11/h7,12H,6,8-10H2,1-5H3,(H,16,19)
InChIKeyGJSBZGDUIAYZQD-UHFFFAOYSA-N
XLogP1.70
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of methyl 3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 175045101) is methyl 3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for methyl 3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for methyl 3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is COC(=O)C(CC1=CCCN(C)C1)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl 3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is GJSBZGDUIAYZQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2O4/c1-15(2,3)21-14(19)16-12(13(18)20-5)9-11-7-6-8-17(4)10-11/h7,12H,6,8-10H2,1-5H3,(H,16,19).
What are the key properties of methyl 3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
methyl 3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 298.38 g/mol, XLogP of 1.70, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 175045101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).