dimethyl 2-[(3S)-1-phenylmethoxycarbonyl-3,6-dihydro-2H-pyridin-3-yl]propanedioate

C18H21NO6 — CID 10593750

IUPACdimethyl 2-[(3S)-1-phenylmethoxycarbonyl-3,6-dihydro-2H-pyridin-3-yl]propanedioate
SMILESCOC(=O)C(C(=O)OC)[C@@H]1C=CCN(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C18H21NO6/c1-23-16(20)15(17(21)24-2)14-9-6-10-19(11-14)18(22)25-12-13-7-4-3-5-8-13/h3-9,14-15H,10-12H2,1-2H3/t14-/m1/s1
InChIKeyFSMJIMGFZVREGI-CQSZACIVSA-N
MW347.37 g/mol
LogP1.77
Rot. Bonds5

About dimethyl 2-[(3S)-1-phenylmethoxycarbonyl-3,6-dihydro-2H-pyridin-3-yl]propanedioate

dimethyl 2-[(3S)-1-phenylmethoxycarbonyl-3,6-dihydro-2H-pyridin-3-yl]propanedioate (PubChem CID 10593750) has the molecular formula C18H21NO6 and a molecular weight of 347.37 g/mol. Its IUPAC name is dimethyl 2-[(3S)-1-phenylmethoxycarbonyl-3,6-dihydro-2H-pyridin-3-yl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(3S)-1-phenylmethoxycarbonyl-3,6-dihydro-2H-pyridin-3-yl]propanedioate
PubChem CID10593750
Molecular FormulaC18H21NO6
Molecular Weight347.37 g/mol
Exact Mass347.14
IUPAC Namedimethyl 2-[(3S)-1-phenylmethoxycarbonyl-3,6-dihydro-2H-pyridin-3-yl]propanedioate
SMILESCOC(=O)C(C(=O)OC)[C@@H]1C=CCN(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C18H21NO6/c1-23-16(20)15(17(21)24-2)14-9-6-10-19(11-14)18(22)25-12-13-7-4-3-5-8-13/h3-9,14-15H,10-12H2,1-2H3/t14-/m1/s1
InChIKeyFSMJIMGFZVREGI-CQSZACIVSA-N
XLogP1.77
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 51.77
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

benzyl (3S)-3-methoxycarbonyloxy-3,6-dihydro-2H-pyridine-1-carboxylate
CID 102276976
benzyl 6-methyl-3,6-diazabicyclo[3.1.0]hexane-3-carboxylate
CID 178029829
benzyl 3,6-dihydro-2H-pyridine-1-carboxylate;ethane
CID 143937845
benzyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonyloxy]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 102276977
benzyl (3S)-3,4-dimethoxypyrrolidine-1-carboxylate
CID 142802088
benzyl 3-(methylamino)azetidine-1-carboxylate
CID 91800975
benzyl 3-methylpyrrolidine-1-carboxylate;ethane
CID 164877739
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl 3-(methylsulfonylcarbamoyl)azetidine-1-carboxylate
CID 139367483
benzyl 2-(1-hydroxyethyl)morpholine-4-carboxylate
CID 18354365
benzyl 4-[(2R)-2-amino-3-methoxy-3-oxopropyl]piperidine-1-carboxylate
CID 155904176
benzyl (3S,4S)-3-ethyl-4-hydroxypyrrolidine-1-carboxylate
CID 46939493

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(3S)-1-phenylmethoxycarbonyl-3,6-dihydro-2H-pyridin-3-yl]propanedioate?
The IUPAC name of dimethyl 2-[(3S)-1-phenylmethoxycarbonyl-3,6-dihydro-2H-pyridin-3-yl]propanedioate (CID 10593750) is dimethyl 2-[(3S)-1-phenylmethoxycarbonyl-3,6-dihydro-2H-pyridin-3-yl]propanedioate.
What is the SMILES notation for dimethyl 2-[(3S)-1-phenylmethoxycarbonyl-3,6-dihydro-2H-pyridin-3-yl]propanedioate?
The canonical SMILES for dimethyl 2-[(3S)-1-phenylmethoxycarbonyl-3,6-dihydro-2H-pyridin-3-yl]propanedioate is COC(=O)C(C(=O)OC)[C@@H]1C=CCN(C(=O)OCc2ccccc2)C1.
What is the InChIKey of dimethyl 2-[(3S)-1-phenylmethoxycarbonyl-3,6-dihydro-2H-pyridin-3-yl]propanedioate?
The InChIKey is FSMJIMGFZVREGI-CQSZACIVSA-N. The full InChI is InChI=1S/C18H21NO6/c1-23-16(20)15(17(21)24-2)14-9-6-10-19(11-14)18(22)25-12-13-7-4-3-5-8-13/h3-9,14-15H,10-12H2,1-2H3/t14-/m1/s1.
What are the key properties of dimethyl 2-[(3S)-1-phenylmethoxycarbonyl-3,6-dihydro-2H-pyridin-3-yl]propanedioate?
dimethyl 2-[(3S)-1-phenylmethoxycarbonyl-3,6-dihydro-2H-pyridin-3-yl]propanedioate has a molecular weight of 347.37 g/mol, XLogP of 1.77, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(3S)-1-phenylmethoxycarbonyl-3,6-dihydro-2H-pyridin-3-yl]propanedioate is sourced from PubChem (CID 10593750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).