ethyl (2Z)-2-(1,3-benzodioxol-5-ylmethylidene)pyrrolidine-1-carboxylate

C15H17NO4 — CID 10707534

IUPACethyl (2Z)-2-(1,3-benzodioxol-5-ylmethylidene)pyrrolidine-1-carboxylate
SMILESCCOC(=O)N1CCC/C1=C/c1ccc2c(c1)OCO2
InChIInChI=1S/C15H17NO4/c1-2-18-15(17)16-7-3-4-12(16)8-11-5-6-13-14(9-11)20-10-19-13/h5-6,8-9H,2-4,7,10H2,1H3/b12-8-
InChIKeyBHCAEPNJZMTULQ-WQLSENKSSA-N
MW275.30 g/mol
LogP3.01
Rot. Bonds2

About ethyl (2Z)-2-(1,3-benzodioxol-5-ylmethylidene)pyrrolidine-1-carboxylate

ethyl (2Z)-2-(1,3-benzodioxol-5-ylmethylidene)pyrrolidine-1-carboxylate (PubChem CID 10707534) has the molecular formula C15H17NO4 and a molecular weight of 275.30 g/mol. Its IUPAC name is ethyl (2Z)-2-(1,3-benzodioxol-5-ylmethylidene)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nameethyl (2Z)-2-(1,3-benzodioxol-5-ylmethylidene)pyrrolidine-1-carboxylate
PubChem CID10707534
Molecular FormulaC15H17NO4
Molecular Weight275.30 g/mol
Exact Mass275.12
IUPAC Nameethyl (2Z)-2-(1,3-benzodioxol-5-ylmethylidene)pyrrolidine-1-carboxylate
SMILESCCOC(=O)N1CCC/C1=C/c1ccc2c(c1)OCO2
InChIInChI=1S/C15H17NO4/c1-2-18-15(17)16-7-3-4-12(16)8-11-5-6-13-14(9-11)20-10-19-13/h5-6,8-9H,2-4,7,10H2,1H3/b12-8-
InChIKeyBHCAEPNJZMTULQ-WQLSENKSSA-N
XLogP3.01
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]piperazine-1-carboxylate
CID 881665
ethyl 4-(1,3-benzodioxole-5-carbonyl)-1,4-diazepane-1-carboxylate
CID 110808937
ethyl 4-[3-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]piperazine-1-carboxylate
CID 5350118
[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 3875644
4-(1,3-benzodioxol-5-ylmethylidene)piperidine-1-carboxylic acid
CID 151428505
1-[2-(1,3-benzodioxol-5-yl)acetyl]pyrrolidin-2-one
CID 14127905
O-ethyl (E)-3-(1,3-benzodioxol-5-yl)prop-2-enethioate
CID 6450715
ethyl 4-[3-(1,3-benzodioxol-5-ylamino)-3-oxopropyl]piperazin-4-ium-1-carboxylate
CID 5059096
ethyl (3S)-1-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]piperidine-3-carboxylate
CID 885010
ethyl 1-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]piperidine-3-carboxylate
CID 5350759
3-[(4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 5346626
ethyl N-[4-(1,3-benzodioxol-5-yl)but-3-en-2-ylideneamino]carbamate
CID 3600323

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z)-2-(1,3-benzodioxol-5-ylmethylidene)pyrrolidine-1-carboxylate?
The IUPAC name of ethyl (2Z)-2-(1,3-benzodioxol-5-ylmethylidene)pyrrolidine-1-carboxylate (CID 10707534) is ethyl (2Z)-2-(1,3-benzodioxol-5-ylmethylidene)pyrrolidine-1-carboxylate.
What is the SMILES notation for ethyl (2Z)-2-(1,3-benzodioxol-5-ylmethylidene)pyrrolidine-1-carboxylate?
The canonical SMILES for ethyl (2Z)-2-(1,3-benzodioxol-5-ylmethylidene)pyrrolidine-1-carboxylate is CCOC(=O)N1CCC/C1=C/c1ccc2c(c1)OCO2.
What is the InChIKey of ethyl (2Z)-2-(1,3-benzodioxol-5-ylmethylidene)pyrrolidine-1-carboxylate?
The InChIKey is BHCAEPNJZMTULQ-WQLSENKSSA-N. The full InChI is InChI=1S/C15H17NO4/c1-2-18-15(17)16-7-3-4-12(16)8-11-5-6-13-14(9-11)20-10-19-13/h5-6,8-9H,2-4,7,10H2,1H3/b12-8-.
What are the key properties of ethyl (2Z)-2-(1,3-benzodioxol-5-ylmethylidene)pyrrolidine-1-carboxylate?
ethyl (2Z)-2-(1,3-benzodioxol-5-ylmethylidene)pyrrolidine-1-carboxylate has a molecular weight of 275.30 g/mol, XLogP of 3.01, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z)-2-(1,3-benzodioxol-5-ylmethylidene)pyrrolidine-1-carboxylate is sourced from PubChem (CID 10707534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).