ditert-butyl (2S,5S)-5-(2-methoxy-2-oxoethyl)pyrrolidine-1,2-dicarboxylate

C17H29NO6 — CID 167395986

IUPACditert-butyl (2S,5S)-5-(2-methoxy-2-oxoethyl)pyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)C[C@@H]1CC[C@@H](C(=O)OC(C)(C)C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C17H29NO6/c1-16(2,3)23-14(20)12-9-8-11(10-13(19)22-7)18(12)15(21)24-17(4,5)6/h11-12H,8-10H2,1-7H3/t11-,12-/m0/s1
InChIKeySSCDMPLCPMTQJZ-RYUDHWBXSA-N
MW343.42 g/mol
LogP2.66
Rot. Bonds3

About ditert-butyl (2S,5S)-5-(2-methoxy-2-oxoethyl)pyrrolidine-1,2-dicarboxylate

ditert-butyl (2S,5S)-5-(2-methoxy-2-oxoethyl)pyrrolidine-1,2-dicarboxylate (PubChem CID 167395986) has the molecular formula C17H29NO6 and a molecular weight of 343.42 g/mol. Its IUPAC name is ditert-butyl (2S,5S)-5-(2-methoxy-2-oxoethyl)pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl (2S,5S)-5-(2-methoxy-2-oxoethyl)pyrrolidine-1,2-dicarboxylate
PubChem CID167395986
Molecular FormulaC17H29NO6
Molecular Weight343.42 g/mol
Exact Mass343.20
IUPAC Nameditert-butyl (2S,5S)-5-(2-methoxy-2-oxoethyl)pyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)C[C@@H]1CC[C@@H](C(=O)OC(C)(C)C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C17H29NO6/c1-16(2,3)23-14(20)12-9-8-11(10-13(19)22-7)18(12)15(21)24-17(4,5)6/h11-12H,8-10H2,1-7H3/t11-,12-/m0/s1
InChIKeySSCDMPLCPMTQJZ-RYUDHWBXSA-N
XLogP2.66
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.42
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

ditert-butyl (2S,5S)-5-(2-hydroxyethyl)pyrrolidine-1,2-dicarboxylate
CID 91484630
1-O-tert-butyl 2-O-methyl 5-(3-oxopropyl)pyrrolidine-1,2-dicarboxylate
CID 143043249
tert-butyl 2-(2-methoxy-2-oxoethyl)azetidine-1-carboxylate
CID 77421281
1-O-tert-butyl 2-O-methyl (2S,5S)-5-formylpyrrolidine-1,2-dicarboxylate
CID 10445185
1-O-tert-butyl 2-O-methyl 5-(3,3-difluoropropyl)pyrrolidine-1,2-dicarboxylate
CID 174321735
1-O-tert-butyl 2-O-methyl (2S)-5-hydroxypyrrolidine-1,2-dicarboxylate;ethane
CID 90775482
tert-butyl (2S,5R)-1-(2-methoxy-2-oxoacetyl)-5-prop-2-enylpyrrolidine-2-carboxylate
CID 11426478
1-O-tert-butyl 2-O-methyl 6-propylpiperidine-1,2-dicarboxylate
CID 59679477
1-O-tert-butyl 2-O-ethyl 5-[[methoxycarbonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]pyrrolidine-1,2-dicarboxylate
CID 66620318
1-O-tert-butyl 2-O-ethyl (2S,5S)-5-[[methoxycarbonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]pyrrolidine-1,2-dicarboxylate
CID 59611546
2-[[methoxycarbonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]-5-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-1-carboxylic acid
CID 150118378
1-O-tert-butyl 2-O-methyl (2S,6R)-6-prop-2-enylpiperidine-1,2-dicarboxylate
CID 67092681

Frequently Asked Questions

What is the IUPAC name of ditert-butyl (2S,5S)-5-(2-methoxy-2-oxoethyl)pyrrolidine-1,2-dicarboxylate?
The IUPAC name of ditert-butyl (2S,5S)-5-(2-methoxy-2-oxoethyl)pyrrolidine-1,2-dicarboxylate (CID 167395986) is ditert-butyl (2S,5S)-5-(2-methoxy-2-oxoethyl)pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for ditert-butyl (2S,5S)-5-(2-methoxy-2-oxoethyl)pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for ditert-butyl (2S,5S)-5-(2-methoxy-2-oxoethyl)pyrrolidine-1,2-dicarboxylate is COC(=O)C[C@@H]1CC[C@@H](C(=O)OC(C)(C)C)N1C(=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl (2S,5S)-5-(2-methoxy-2-oxoethyl)pyrrolidine-1,2-dicarboxylate?
The InChIKey is SSCDMPLCPMTQJZ-RYUDHWBXSA-N. The full InChI is InChI=1S/C17H29NO6/c1-16(2,3)23-14(20)12-9-8-11(10-13(19)22-7)18(12)15(21)24-17(4,5)6/h11-12H,8-10H2,1-7H3/t11-,12-/m0/s1.
What are the key properties of ditert-butyl (2S,5S)-5-(2-methoxy-2-oxoethyl)pyrrolidine-1,2-dicarboxylate?
ditert-butyl (2S,5S)-5-(2-methoxy-2-oxoethyl)pyrrolidine-1,2-dicarboxylate has a molecular weight of 343.42 g/mol, XLogP of 2.66, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl (2S,5S)-5-(2-methoxy-2-oxoethyl)pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 167395986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).