benzyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonyloxy]-3,6-dihydro-2H-pyridine-1-carboxylate

C18H23NO5 — CID 102276977

IUPACbenzyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonyloxy]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)O[C@@H]1C=CCN(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C18H23NO5/c1-18(2,3)24-17(21)23-15-10-7-11-19(12-15)16(20)22-13-14-8-5-4-6-9-14/h4-10,15H,11-13H2,1-3H3/t15-/m1/s1
InChIKeyJZZNDXGLIKEFPQ-OAHLLOKOSA-N
MW333.38 g/mol
LogP3.52
Rot. Bonds3

About benzyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonyloxy]-3,6-dihydro-2H-pyridine-1-carboxylate

benzyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonyloxy]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 102276977) has the molecular formula C18H23NO5 and a molecular weight of 333.38 g/mol. Its IUPAC name is benzyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonyloxy]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonyloxy]-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID102276977
Molecular FormulaC18H23NO5
Molecular Weight333.38 g/mol
Exact Mass333.16
IUPAC Namebenzyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonyloxy]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)O[C@@H]1C=CCN(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C18H23NO5/c1-18(2,3)24-17(21)23-15-10-7-11-19(12-15)16(20)22-13-14-8-5-4-6-9-14/h4-10,15H,11-13H2,1-3H3/t15-/m1/s1
InChIKeyJZZNDXGLIKEFPQ-OAHLLOKOSA-N
XLogP3.52
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.38
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyloxy]pyrrolidine-1-carboxylate
CID 67183663
dimethyl 2-[(3S)-1-phenylmethoxycarbonyl-3,6-dihydro-2H-pyridin-3-yl]propanedioate
CID 10593750
3-O-benzyl 6-O'-tert-butyl 6-O-methyl 3-azabicyclo[3.1.0]hexane-3,6,6-tricarboxylate
CID 57134384
benzyl (2S)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonyloxy]-5-oxopyrrolidine-1-carboxylate
CID 11024523
benzyl 3-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]pyrrolidine-1-carboxylate
CID 118431252
4-O-benzyl 1-O-tert-butyl (2S)-2-methyl-1,4-diazepane-1,4-dicarboxylate
CID 102341805
benzyl 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]sulfanylpiperidine-1-carboxylate
CID 129189016
benzyl 3,6-dihydro-2H-pyridine-1-carboxylate;ethane
CID 143937845
benzyl (3R,4S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate
CID 59254368
tert-butyl (3S)-3-[tert-butyl(diphenyl)silyl]oxy-3,6-dihydro-2H-pyridine-1-carboxylate
CID 11351099
3-O-benzyl 9-O-tert-butyl 3,7,9-triazabicyclo[3.3.1]nonane-3,9-dicarboxylate
CID 121229314

Frequently Asked Questions

What is the IUPAC name of benzyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonyloxy]-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of benzyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonyloxy]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 102276977) is benzyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonyloxy]-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for benzyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonyloxy]-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for benzyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonyloxy]-3,6-dihydro-2H-pyridine-1-carboxylate is CC(C)(C)OC(=O)O[C@@H]1C=CCN(C(=O)OCc2ccccc2)C1.
What is the InChIKey of benzyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonyloxy]-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is JZZNDXGLIKEFPQ-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H23NO5/c1-18(2,3)24-17(21)23-15-10-7-11-19(12-15)16(20)22-13-14-8-5-4-6-9-14/h4-10,15H,11-13H2,1-3H3/t15-/m1/s1.
What are the key properties of benzyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonyloxy]-3,6-dihydro-2H-pyridine-1-carboxylate?
benzyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonyloxy]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 333.38 g/mol, XLogP of 3.52, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonyloxy]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 102276977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).