benzyl (3Z,4Z)-3,4-bis(2-methoxy-2-oxoethylidene)pyrrolidine-1-carboxylate

C18H19NO6 — CID 14358064

IUPACbenzyl (3Z,4Z)-3,4-bis(2-methoxy-2-oxoethylidene)pyrrolidine-1-carboxylate
SMILESCOC(=O)/C=C1\CN(C(=O)OCc2ccccc2)C\C1=C/C(=O)OC
InChIInChI=1S/C18H19NO6/c1-23-16(20)8-14-10-19(11-15(14)9-17(21)24-2)18(22)25-12-13-6-4-3-5-7-13/h3-9H,10-12H2,1-2H3/b14-8+,15-9+
InChIKeyNSDKLHBMCYWUIN-VOMDNODZSA-N
MW345.35 g/mol
LogP1.84
Rot. Bonds4

About benzyl (3Z,4Z)-3,4-bis(2-methoxy-2-oxoethylidene)pyrrolidine-1-carboxylate

benzyl (3Z,4Z)-3,4-bis(2-methoxy-2-oxoethylidene)pyrrolidine-1-carboxylate (PubChem CID 14358064) has the molecular formula C18H19NO6 and a molecular weight of 345.35 g/mol. Its IUPAC name is benzyl (3Z,4Z)-3,4-bis(2-methoxy-2-oxoethylidene)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (3Z,4Z)-3,4-bis(2-methoxy-2-oxoethylidene)pyrrolidine-1-carboxylate
PubChem CID14358064
Molecular FormulaC18H19NO6
Molecular Weight345.35 g/mol
Exact Mass345.12
IUPAC Namebenzyl (3Z,4Z)-3,4-bis(2-methoxy-2-oxoethylidene)pyrrolidine-1-carboxylate
SMILESCOC(=O)/C=C1\CN(C(=O)OCc2ccccc2)C\C1=C/C(=O)OC
InChIInChI=1S/C18H19NO6/c1-23-16(20)8-14-10-19(11-15(14)9-17(21)24-2)18(22)25-12-13-6-4-3-5-7-13/h3-9H,10-12H2,1-2H3/b14-8+,15-9+
InChIKeyNSDKLHBMCYWUIN-VOMDNODZSA-N
XLogP1.84
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.35
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-N-Cbz-3-pyrrolidinone
CID 561203
Benzyl 3-pyrroline-1-carboxylate
CID 643471
Benzyl 5,6-dihydropyridine-1(2H)-carboxylate
CID 11458613
1-N-Cbz-pyrrolidine-3-carboxylic acid
CID 18538483
benzyl N-methyl-N-[(1R,2S)-2-pyrrolidin-1-ylcyclohexyl]carbamate
CID 46877990
Benzyl 2-oxopyrrolidine-1-carboxylate
CID 10932936
Benzyl 4-methylidenepiperidine-1-carboxylate
CID 15519136
1,3-Pyrrolidinedicarboxylic acid, 4-ethyl-, 1-(phenylmethyl) ester, (3R,4S)-
CID 89439875
1H-Pyrrole-1,3-dicarboxylic acid, 4-ethyl-2,5-dihydro-, 1-(phenylmethyl) ester
CID 129031087
Benzyl 3-formylpyrrolidine-1-carboxylate
CID 4620242
Benzyl 4-(2-ethoxy-2-oxoethylidene)piperidine-1-carboxylate
CID 12954053
benzyl N-butyl-N-[(5-oxo-3-pyrrolidin-1-yl-2H-furan-4-yl)methyl]carbamate
CID 44142256

Frequently Asked Questions

What is the IUPAC name of benzyl (3Z,4Z)-3,4-bis(2-methoxy-2-oxoethylidene)pyrrolidine-1-carboxylate?
The IUPAC name of benzyl (3Z,4Z)-3,4-bis(2-methoxy-2-oxoethylidene)pyrrolidine-1-carboxylate (CID 14358064) is benzyl (3Z,4Z)-3,4-bis(2-methoxy-2-oxoethylidene)pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (3Z,4Z)-3,4-bis(2-methoxy-2-oxoethylidene)pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (3Z,4Z)-3,4-bis(2-methoxy-2-oxoethylidene)pyrrolidine-1-carboxylate is COC(=O)/C=C1\CN(C(=O)OCc2ccccc2)C\C1=C/C(=O)OC.
What is the InChIKey of benzyl (3Z,4Z)-3,4-bis(2-methoxy-2-oxoethylidene)pyrrolidine-1-carboxylate?
The InChIKey is NSDKLHBMCYWUIN-VOMDNODZSA-N. The full InChI is InChI=1S/C18H19NO6/c1-23-16(20)8-14-10-19(11-15(14)9-17(21)24-2)18(22)25-12-13-6-4-3-5-7-13/h3-9H,10-12H2,1-2H3/b14-8+,15-9+.
What are the key properties of benzyl (3Z,4Z)-3,4-bis(2-methoxy-2-oxoethylidene)pyrrolidine-1-carboxylate?
benzyl (3Z,4Z)-3,4-bis(2-methoxy-2-oxoethylidene)pyrrolidine-1-carboxylate has a molecular weight of 345.35 g/mol, XLogP of 1.84, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3Z,4Z)-3,4-bis(2-methoxy-2-oxoethylidene)pyrrolidine-1-carboxylate is sourced from PubChem (CID 14358064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).