tert-butyl (2S)-4-(2-methoxy-2-oxoethylidene)-2-(pyrrolidine-1-carbonyl)pyrrolidine-1-carboxylate

C17H26N2O5 — CID 59681849

IUPACtert-butyl (2S)-4-(2-methoxy-2-oxoethylidene)-2-(pyrrolidine-1-carbonyl)pyrrolidine-1-carboxylate
SMILESCOC(=O)C=C1C[C@@H](C(=O)N2CCCC2)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C17H26N2O5/c1-17(2,3)24-16(22)19-11-12(10-14(20)23-4)9-13(19)15(21)18-7-5-6-8-18/h10,13H,5-9,11H2,1-4H3/t13-/m0/s1
InChIKeyWTNAGOSOSSNMHS-ZDUSSCGKSA-N
MW338.40 g/mol
LogP1.72
Rot. Bonds2

About tert-butyl (2S)-4-(2-methoxy-2-oxoethylidene)-2-(pyrrolidine-1-carbonyl)pyrrolidine-1-carboxylate

tert-butyl (2S)-4-(2-methoxy-2-oxoethylidene)-2-(pyrrolidine-1-carbonyl)pyrrolidine-1-carboxylate (PubChem CID 59681849) has the molecular formula C17H26N2O5 and a molecular weight of 338.40 g/mol. Its IUPAC name is tert-butyl (2S)-4-(2-methoxy-2-oxoethylidene)-2-(pyrrolidine-1-carbonyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-4-(2-methoxy-2-oxoethylidene)-2-(pyrrolidine-1-carbonyl)pyrrolidine-1-carboxylate
PubChem CID59681849
Molecular FormulaC17H26N2O5
Molecular Weight338.40 g/mol
Exact Mass338.18
IUPAC Nametert-butyl (2S)-4-(2-methoxy-2-oxoethylidene)-2-(pyrrolidine-1-carbonyl)pyrrolidine-1-carboxylate
SMILESCOC(=O)C=C1C[C@@H](C(=O)N2CCCC2)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C17H26N2O5/c1-17(2,3)24-16(22)19-11-12(10-14(20)23-4)9-13(19)15(21)18-7-5-6-8-18/h10,13H,5-9,11H2,1-4H3/t13-/m0/s1
InChIKeyWTNAGOSOSSNMHS-ZDUSSCGKSA-N
XLogP1.72
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.40
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (3S)-3-(azepane-1-carbonyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 169157298
1-O-tert-butyl 2-O-methyl (2S,4Z)-4-ethylidenepyrrolidine-1,2-dicarboxylate
CID 90247590
tert-butyl (2S)-2-(azepane-1-carbonyl)pyrrolidine-1-carboxylate
CID 10469863
tert-butyl 5-(2-methoxy-2-oxoethylidene)-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate
CID 175435556
(2S,4E)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethylidene]pyrrolidine-1,2-dicarboxylic acid
CID 174157501
1-O-tert-butyl 2-O-methyl (2R,4R)-4-(pyrrolidine-1-carbonyl)pyrrolidine-1,2-dicarboxylate
CID 155757059
tert-butyl 3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethylidene]piperidine-1-carboxylate
CID 66681880
tert-butyl (2S)-2-acetyl-4-ethylidenepyrrolidine-1-carboxylate
CID 158301107
methyl 1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]piperidine-4-carboxylate
CID 94014523
tert-butyl (2R,5S)-5-amino-2-(pyrrolidine-1-carbonyl)piperidine-1-carboxylate
CID 145444299
1-O-tert-butyl 2-O-methyl (4Z)-4-(methoxymethylidene)piperidine-1,2-dicarboxylate
CID 163294572
tert-butyl 3-(piperidine-1-carbonyl)azetidine-1-carboxylate
CID 166469666

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-4-(2-methoxy-2-oxoethylidene)-2-(pyrrolidine-1-carbonyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-4-(2-methoxy-2-oxoethylidene)-2-(pyrrolidine-1-carbonyl)pyrrolidine-1-carboxylate (CID 59681849) is tert-butyl (2S)-4-(2-methoxy-2-oxoethylidene)-2-(pyrrolidine-1-carbonyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-4-(2-methoxy-2-oxoethylidene)-2-(pyrrolidine-1-carbonyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-4-(2-methoxy-2-oxoethylidene)-2-(pyrrolidine-1-carbonyl)pyrrolidine-1-carboxylate is COC(=O)C=C1C[C@@H](C(=O)N2CCCC2)N(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (2S)-4-(2-methoxy-2-oxoethylidene)-2-(pyrrolidine-1-carbonyl)pyrrolidine-1-carboxylate?
The InChIKey is WTNAGOSOSSNMHS-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H26N2O5/c1-17(2,3)24-16(22)19-11-12(10-14(20)23-4)9-13(19)15(21)18-7-5-6-8-18/h10,13H,5-9,11H2,1-4H3/t13-/m0/s1.
What are the key properties of tert-butyl (2S)-4-(2-methoxy-2-oxoethylidene)-2-(pyrrolidine-1-carbonyl)pyrrolidine-1-carboxylate?
tert-butyl (2S)-4-(2-methoxy-2-oxoethylidene)-2-(pyrrolidine-1-carbonyl)pyrrolidine-1-carboxylate has a molecular weight of 338.40 g/mol, XLogP of 1.72, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-4-(2-methoxy-2-oxoethylidene)-2-(pyrrolidine-1-carbonyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 59681849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).