tert-butyl 2-(3-ethoxycarbonyl-5-methylhexanoyl)pyrrolidine-1-carboxylate

C19H33NO5 — CID 70447049

IUPACtert-butyl 2-(3-ethoxycarbonyl-5-methylhexanoyl)pyrrolidine-1-carboxylate
SMILESCCOC(=O)C(CC(=O)C1CCCN1C(=O)OC(C)(C)C)CC(C)C
InChIInChI=1S/C19H33NO5/c1-7-24-17(22)14(11-13(2)3)12-16(21)15-9-8-10-20(15)18(23)25-19(4,5)6/h13-15H,7-12H2,1-6H3
InChIKeySKDJRGIAAMPBPR-UHFFFAOYSA-N
MW355.48 g/mol
LogP3.57
Rot. Bonds7

About tert-butyl 2-(3-ethoxycarbonyl-5-methylhexanoyl)pyrrolidine-1-carboxylate

tert-butyl 2-(3-ethoxycarbonyl-5-methylhexanoyl)pyrrolidine-1-carboxylate (PubChem CID 70447049) has the molecular formula C19H33NO5 and a molecular weight of 355.48 g/mol. Its IUPAC name is tert-butyl 2-(3-ethoxycarbonyl-5-methylhexanoyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(3-ethoxycarbonyl-5-methylhexanoyl)pyrrolidine-1-carboxylate
PubChem CID70447049
Molecular FormulaC19H33NO5
Molecular Weight355.48 g/mol
Exact Mass355.24
IUPAC Nametert-butyl 2-(3-ethoxycarbonyl-5-methylhexanoyl)pyrrolidine-1-carboxylate
SMILESCCOC(=O)C(CC(=O)C1CCCN1C(=O)OC(C)(C)C)CC(C)C
InChIInChI=1S/C19H33NO5/c1-7-24-17(22)14(11-13(2)3)12-16(21)15-9-8-10-20(15)18(23)25-19(4,5)6/h13-15H,7-12H2,1-6H3
InChIKeySKDJRGIAAMPBPR-UHFFFAOYSA-N
XLogP3.57
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.48
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl (4S,5S)-5-[(1R,2R)-2-methoxycarbonylcyclopentyl]-2,2-dimethyl-4-(2-methylpropyl)-1,3-oxazolidine-3-carboxylate
CID 11394980
tert-butyl (2S,3R,5R)-3,5-diethyl-2-[(2R)-5-oxooxolan-2-yl]pyrrolidine-1-carboxylate
CID 134969659
1-O-ethyl 3-O-fluoro 2-[2-[3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]propanedioate
CID 155734302
Tert-butyl 2-(4-methoxy-4-oxobutanoyl)pyrrolidine-1-carboxylate
CID 12121522
Boc-5(S)-tert-butyl-L-proline ethyl ester
CID 11243504
1-O-tert-butyl 2-O-methyl (2S,5R)-5-[1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]pyrrolidine-1,2-dicarboxylate
CID 14127125
1-O-tert-butyl 2-O-octyl (2S,3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1,2-dicarboxylate
CID 14514528
rel-tert-butyl(1R,3S,5S)-3-(2-ethoxy-2-oxoethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 49759556
tert-butyl (5S)-3-(2-ethoxy-2-oxoethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 57581771
1-O-tert-butyl 2-O-methyl (2S,4R,5R)-5-(3-methoxycarbonyl-4-methylpentyl)-4-methylpyrrolidine-1,2-dicarboxylate
CID 58289504
1-O-tert-butyl 2-O-methyl (2S,4R,5R)-5-(4-methoxy-4-oxobutyl)-4-methylpyrrolidine-1,2-dicarboxylate
CID 58289630
CID 58289634
CID 58289634

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(3-ethoxycarbonyl-5-methylhexanoyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-(3-ethoxycarbonyl-5-methylhexanoyl)pyrrolidine-1-carboxylate (CID 70447049) is tert-butyl 2-(3-ethoxycarbonyl-5-methylhexanoyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(3-ethoxycarbonyl-5-methylhexanoyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-(3-ethoxycarbonyl-5-methylhexanoyl)pyrrolidine-1-carboxylate is CCOC(=O)C(CC(=O)C1CCCN1C(=O)OC(C)(C)C)CC(C)C.
What is the InChIKey of tert-butyl 2-(3-ethoxycarbonyl-5-methylhexanoyl)pyrrolidine-1-carboxylate?
The InChIKey is SKDJRGIAAMPBPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33NO5/c1-7-24-17(22)14(11-13(2)3)12-16(21)15-9-8-10-20(15)18(23)25-19(4,5)6/h13-15H,7-12H2,1-6H3.
What are the key properties of tert-butyl 2-(3-ethoxycarbonyl-5-methylhexanoyl)pyrrolidine-1-carboxylate?
tert-butyl 2-(3-ethoxycarbonyl-5-methylhexanoyl)pyrrolidine-1-carboxylate has a molecular weight of 355.48 g/mol, XLogP of 3.57, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(3-ethoxycarbonyl-5-methylhexanoyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 70447049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).