tert-butyl 4-[(3aR,6R,6aR)-2,2-dimethyl-4-oxo-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-6-yl]-3-methyl-3,6-dihydro-2H-pyridine-1-carboxylate

C19H29NO5 — CID 167462015

IUPACtert-butyl 4-[(3aR,6R,6aR)-2,2-dimethyl-4-oxo-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-6-yl]-3-methyl-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC1CN(C(=O)OC(C)(C)C)CC=C1[C@H]1CC(=O)[C@@H]2OC(C)(C)O[C@H]12
InChIInChI=1S/C19H29NO5/c1-11-10-20(17(22)25-18(2,3)4)8-7-12(11)13-9-14(21)16-15(13)23-19(5,6)24-16/h7,11,13,15-16H,8-10H2,1-6H3/t11?,13-,15-,16+/m1/s1
InChIKeyICTZKGOTRCWRNW-VFGUYGFMSA-N
MW351.44 g/mol
LogP2.91
Rot. Bonds1

About tert-butyl 4-[(3aR,6R,6aR)-2,2-dimethyl-4-oxo-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-6-yl]-3-methyl-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 4-[(3aR,6R,6aR)-2,2-dimethyl-4-oxo-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-6-yl]-3-methyl-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 167462015) has the molecular formula C19H29NO5 and a molecular weight of 351.44 g/mol. Its IUPAC name is tert-butyl 4-[(3aR,6R,6aR)-2,2-dimethyl-4-oxo-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-6-yl]-3-methyl-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(3aR,6R,6aR)-2,2-dimethyl-4-oxo-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-6-yl]-3-methyl-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID167462015
Molecular FormulaC19H29NO5
Molecular Weight351.44 g/mol
Exact Mass351.20
IUPAC Nametert-butyl 4-[(3aR,6R,6aR)-2,2-dimethyl-4-oxo-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-6-yl]-3-methyl-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC1CN(C(=O)OC(C)(C)C)CC=C1[C@H]1CC(=O)[C@@H]2OC(C)(C)O[C@H]12
InChIInChI=1S/C19H29NO5/c1-11-10-20(17(22)25-18(2,3)4)8-7-12(11)13-9-14(21)16-15(13)23-19(5,6)24-16/h7,11,13,15-16H,8-10H2,1-6H3/t11?,13-,15-,16+/m1/s1
InChIKeyICTZKGOTRCWRNW-VFGUYGFMSA-N
XLogP2.91
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.44
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[(3aR,6R,6aR)-2,2-dimethyl-4-oxo-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-6-yl]-3-methyl-3,6-dihydro-2H-pyridine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 3,4-dimethyl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 123597908
[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]boronic acid
CID 167461421
tert-butyl 4-[(3aS,4S,6R,6aR)-4-hydroxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-3-methylpiperidine-1-carboxylate
CID 167460636
tert-butyl 3-methyl-4-oxoazepane-1-carboxylate;hydrochloride
CID 133063383
2,2-dimethyl-6-[(2-methylpropan-2-yl)oxymethyl]-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-one
CID 76803060
tert-butyl (1R,6S)-6-phenyl-7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 124746123
(4aR,8R,8aS)-2,2-dimethyl-6-[(2-methylpropan-2-yl)oxycarbonyl]-4,4a,5,7,8,8a-hexahydro-[1,3]dioxino[5,4-c]pyridine-8-carboxylic acid
CID 10591426
tert-butyl 4-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 68993766
tert-butyl (3S,4S)-3,4-dimethylpyrrolidine-1-carboxylate
CID 90195379
tert-butyl 3-[[5-(2-methylcyclopropyl)furan-2-yl]methylamino]azetidine-1-carboxylate
CID 103748609
tert-butyl 3-fluoro-4-oxopyrrolidine-1-carboxylate
CID 45158916
tert-butyl (1R,5R)-6-oxo-3-azabicyclo[3.2.0]heptane-3-carboxylate
CID 86327449

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(3aR,6R,6aR)-2,2-dimethyl-4-oxo-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-6-yl]-3-methyl-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(3aR,6R,6aR)-2,2-dimethyl-4-oxo-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-6-yl]-3-methyl-3,6-dihydro-2H-pyridine-1-carboxylate (CID 167462015) is tert-butyl 4-[(3aR,6R,6aR)-2,2-dimethyl-4-oxo-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-6-yl]-3-methyl-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(3aR,6R,6aR)-2,2-dimethyl-4-oxo-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-6-yl]-3-methyl-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(3aR,6R,6aR)-2,2-dimethyl-4-oxo-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-6-yl]-3-methyl-3,6-dihydro-2H-pyridine-1-carboxylate is CC1CN(C(=O)OC(C)(C)C)CC=C1[C@H]1CC(=O)[C@@H]2OC(C)(C)O[C@H]12.
What is the InChIKey of tert-butyl 4-[(3aR,6R,6aR)-2,2-dimethyl-4-oxo-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-6-yl]-3-methyl-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is ICTZKGOTRCWRNW-VFGUYGFMSA-N. The full InChI is InChI=1S/C19H29NO5/c1-11-10-20(17(22)25-18(2,3)4)8-7-12(11)13-9-14(21)16-15(13)23-19(5,6)24-16/h7,11,13,15-16H,8-10H2,1-6H3/t11?,13-,15-,16+/m1/s1.
What are the key properties of tert-butyl 4-[(3aR,6R,6aR)-2,2-dimethyl-4-oxo-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-6-yl]-3-methyl-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 4-[(3aR,6R,6aR)-2,2-dimethyl-4-oxo-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-6-yl]-3-methyl-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 351.44 g/mol, XLogP of 2.91, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(3aR,6R,6aR)-2,2-dimethyl-4-oxo-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-6-yl]-3-methyl-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 167462015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).