ethyl 5-formyl-1-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]pyrrolidine-2-carboxylate

C16H28N2O5 — CID 170594848

IUPACethyl 5-formyl-1-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]pyrrolidine-2-carboxylate
SMILESCCOC(=O)C1CCC(C=O)N1CCN(C)C(=O)OC(C)(C)C
InChIInChI=1S/C16H28N2O5/c1-6-22-14(20)13-8-7-12(11-19)18(13)10-9-17(5)15(21)23-16(2,3)4/h11-13H,6-10H2,1-5H3
InChIKeyLXDOWSDGGWNGHS-UHFFFAOYSA-N
MW328.41 g/mol
LogP1.45
Rot. Bonds6

About ethyl 5-formyl-1-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]pyrrolidine-2-carboxylate

ethyl 5-formyl-1-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]pyrrolidine-2-carboxylate (PubChem CID 170594848) has the molecular formula C16H28N2O5 and a molecular weight of 328.41 g/mol. Its IUPAC name is ethyl 5-formyl-1-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-formyl-1-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]pyrrolidine-2-carboxylate
PubChem CID170594848
Molecular FormulaC16H28N2O5
Molecular Weight328.41 g/mol
Exact Mass328.20
IUPAC Nameethyl 5-formyl-1-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]pyrrolidine-2-carboxylate
SMILESCCOC(=O)C1CCC(C=O)N1CCN(C)C(=O)OC(C)(C)C
InChIInChI=1S/C16H28N2O5/c1-6-22-14(20)13-8-7-12(11-19)18(13)10-9-17(5)15(21)23-16(2,3)4/h11-13H,6-10H2,1-5H3
InChIKeyLXDOWSDGGWNGHS-UHFFFAOYSA-N
XLogP1.45
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-formyl-1-propan-2-ylpyrrolidine-2-carboxylate
CID 171623849
ethyl 4-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propylamino]cyclohexane-1-carboxylate
CID 113352339
ethyl 5-formyl-1-propan-2-ylpyrrolidine-2-carboxylate;methoxyethane
CID 171623848
1-O-tert-butyl 2-O-ethyl (2R,5S)-5-hydroxypyrrolidine-1,2-dicarboxylate
CID 95654543
1-O-tert-butyl 2-O-ethyl (2S)-5-hydroxypyrrolidine-1,2-dicarboxylate
CID 10801244
1-O-tert-butyl 2-O-ethyl (2R,5R)-5-methylpyrrolidine-1,2-dicarboxylate
CID 124561971
diethyl (2R,5S)-1-methylpyrrolidine-2,5-dicarboxylate
CID 13279466
1-O-tert-butyl 2-O-ethyl 5-sulfanylpyrrolidine-1,2-dicarboxylate
CID 150368389
1-O-tert-butyl 2-O-ethyl (2R)-azetidine-1,2-dicarboxylate
CID 86335614
tert-butyl N-[2-[4-[ethenyl-(methylideneamino)amino]piperidin-1-yl]ethyl]-N-methylcarbamate
CID 145463354
1-O-tert-butyl 2-O-methyl (2S,5S)-5-formylpyrrolidine-1,2-dicarboxylate
CID 10445185
tert-butyl N-methyl-N-[4-(2-methylcyclopropyl)-3-oxobutyl]carbamate
CID 165471531

Frequently Asked Questions

What is the IUPAC name of ethyl 5-formyl-1-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]pyrrolidine-2-carboxylate?
The IUPAC name of ethyl 5-formyl-1-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]pyrrolidine-2-carboxylate (CID 170594848) is ethyl 5-formyl-1-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for ethyl 5-formyl-1-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]pyrrolidine-2-carboxylate?
The canonical SMILES for ethyl 5-formyl-1-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]pyrrolidine-2-carboxylate is CCOC(=O)C1CCC(C=O)N1CCN(C)C(=O)OC(C)(C)C.
What is the InChIKey of ethyl 5-formyl-1-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]pyrrolidine-2-carboxylate?
The InChIKey is LXDOWSDGGWNGHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O5/c1-6-22-14(20)13-8-7-12(11-19)18(13)10-9-17(5)15(21)23-16(2,3)4/h11-13H,6-10H2,1-5H3.
What are the key properties of ethyl 5-formyl-1-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]pyrrolidine-2-carboxylate?
ethyl 5-formyl-1-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]pyrrolidine-2-carboxylate has a molecular weight of 328.41 g/mol, XLogP of 1.45, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-formyl-1-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 170594848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).