tert-butyl (2S,3S,4R)-4-(2-methylprop-2-enyl)-5-oxo-3-propylpyrrolidine-2-carboxylate

C16H27NO3 — CID 25179597

IUPACtert-butyl (2S,3S,4R)-4-(2-methylprop-2-enyl)-5-oxo-3-propylpyrrolidine-2-carboxylate
SMILESC=C(C)C[C@H]1C(=O)N[C@H](C(=O)OC(C)(C)C)[C@H]1CCC
InChIInChI=1S/C16H27NO3/c1-7-8-11-12(9-10(2)3)14(18)17-13(11)15(19)20-16(4,5)6/h11-13H,2,7-9H2,1,3-6H3,(H,17,18)/t11-,12+,13-/m0/s1
InChIKeyPPSHTNCOQIHWDQ-XQQFMLRXSA-N
MW281.40 g/mol
LogP2.83
Rot. Bonds5

About tert-butyl (2S,3S,4R)-4-(2-methylprop-2-enyl)-5-oxo-3-propylpyrrolidine-2-carboxylate

tert-butyl (2S,3S,4R)-4-(2-methylprop-2-enyl)-5-oxo-3-propylpyrrolidine-2-carboxylate (PubChem CID 25179597) has the molecular formula C16H27NO3 and a molecular weight of 281.40 g/mol. Its IUPAC name is tert-butyl (2S,3S,4R)-4-(2-methylprop-2-enyl)-5-oxo-3-propylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,3S,4R)-4-(2-methylprop-2-enyl)-5-oxo-3-propylpyrrolidine-2-carboxylate
PubChem CID25179597
Molecular FormulaC16H27NO3
Molecular Weight281.40 g/mol
Exact Mass281.20
IUPAC Nametert-butyl (2S,3S,4R)-4-(2-methylprop-2-enyl)-5-oxo-3-propylpyrrolidine-2-carboxylate
SMILESC=C(C)C[C@H]1C(=O)N[C@H](C(=O)OC(C)(C)C)[C@H]1CCC
InChIInChI=1S/C16H27NO3/c1-7-8-11-12(9-10(2)3)14(18)17-13(11)15(19)20-16(4,5)6/h11-13H,2,7-9H2,1,3-6H3,(H,17,18)/t11-,12+,13-/m0/s1
InChIKeyPPSHTNCOQIHWDQ-XQQFMLRXSA-N
XLogP2.83
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2S,3S,4R)-3,4-dimethyl-5-oxopyrrolidine-2-carboxylate
CID 11390235
8-O-tert-butyl 2-O-ethyl (1R,2S,5S)-4-oxo-3,8-diazabicyclo[3.2.1]octane-2,8-dicarboxylate
CID 169315198
tert-butyl (2S,4S)-4-methyl-5-oxopyrrolidine-2-carboxylate
CID 11820076
tert-butyl 4-methylcyclohexane-1-carboxylate
CID 59152157
tert-butyl 1-oxo-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,4-c]pyridine-4-carboxylate
CID 167720519
3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-5-yl]ethyl]-4-oxoazetidine-2-carboxylic acid
CID 118294559
(2S,3R)-3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-5-yl]ethyl]-4-oxoazetidine-2-carboxylate
CID 131743372
tert-butyl 2-[(3R,8S,9R,10S)-10-methyl-9-(2-methylprop-2-enoxy)-2-oxo-8-propyloxecan-3-yl]acetate;tert-butyl 2-[(3R,8S,9R,10S)-10-methyl-9-(2-methylpropoxy)-2-oxo-8-propyloxecan-3-yl]acetate
CID 158928283
tert-butyl (1S,3aS,9bS)-3-oxo-2,3a,4,5a,6,7,8,9,9a,9b-decahydro-1H-chromeno[3,4-c]pyrrole-1-carboxylate
CID 58907305
(3R,4S)-3,4-dipropylazetidin-2-one
CID 102456687
[(2R,3R)-2,3-bis[(2-methylpropan-2-yl)oxycarbonyl]cyclopropyl]methyl-trimethylazanium
CID 72723794
tert-butyl (2S,4S,6S)-4-hydroxy-6-propylpiperidine-2-carboxylate;hydrochloride
CID 72714047

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3S,4R)-4-(2-methylprop-2-enyl)-5-oxo-3-propylpyrrolidine-2-carboxylate?
The IUPAC name of tert-butyl (2S,3S,4R)-4-(2-methylprop-2-enyl)-5-oxo-3-propylpyrrolidine-2-carboxylate (CID 25179597) is tert-butyl (2S,3S,4R)-4-(2-methylprop-2-enyl)-5-oxo-3-propylpyrrolidine-2-carboxylate.
What is the SMILES notation for tert-butyl (2S,3S,4R)-4-(2-methylprop-2-enyl)-5-oxo-3-propylpyrrolidine-2-carboxylate?
The canonical SMILES for tert-butyl (2S,3S,4R)-4-(2-methylprop-2-enyl)-5-oxo-3-propylpyrrolidine-2-carboxylate is C=C(C)C[C@H]1C(=O)N[C@H](C(=O)OC(C)(C)C)[C@H]1CCC.
What is the InChIKey of tert-butyl (2S,3S,4R)-4-(2-methylprop-2-enyl)-5-oxo-3-propylpyrrolidine-2-carboxylate?
The InChIKey is PPSHTNCOQIHWDQ-XQQFMLRXSA-N. The full InChI is InChI=1S/C16H27NO3/c1-7-8-11-12(9-10(2)3)14(18)17-13(11)15(19)20-16(4,5)6/h11-13H,2,7-9H2,1,3-6H3,(H,17,18)/t11-,12+,13-/m0/s1.
What are the key properties of tert-butyl (2S,3S,4R)-4-(2-methylprop-2-enyl)-5-oxo-3-propylpyrrolidine-2-carboxylate?
tert-butyl (2S,3S,4R)-4-(2-methylprop-2-enyl)-5-oxo-3-propylpyrrolidine-2-carboxylate has a molecular weight of 281.40 g/mol, XLogP of 2.83, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3S,4R)-4-(2-methylprop-2-enyl)-5-oxo-3-propylpyrrolidine-2-carboxylate is sourced from PubChem (CID 25179597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).