methyl 5-(1-prop-2-enylpyrrol-2-yl)-6-prop-2-enylsulfonyl-2,3-dihydro-1H-pyrrolizine-1-carboxylate

C19H22N2O4S — CID 70450776

IUPACmethyl 5-(1-prop-2-enylpyrrol-2-yl)-6-prop-2-enylsulfonyl-2,3-dihydro-1H-pyrrolizine-1-carboxylate
SMILESC=CCn1cccc1-c1c(S(=O)(=O)CC=C)cc2n1CCC2C(=O)OC
InChIInChI=1S/C19H22N2O4S/c1-4-9-20-10-6-7-15(20)18-17(26(23,24)12-5-2)13-16-14(19(22)25-3)8-11-21(16)18/h4-7,10,13-14H,1-2,8-9,11-12H2,3H3
InChIKeyHCMUTDJKPHFFKO-UHFFFAOYSA-N
MW374.46 g/mol
LogP2.76
Rot. Bonds7

About methyl 5-(1-prop-2-enylpyrrol-2-yl)-6-prop-2-enylsulfonyl-2,3-dihydro-1H-pyrrolizine-1-carboxylate

methyl 5-(1-prop-2-enylpyrrol-2-yl)-6-prop-2-enylsulfonyl-2,3-dihydro-1H-pyrrolizine-1-carboxylate (PubChem CID 70450776) has the molecular formula C19H22N2O4S and a molecular weight of 374.46 g/mol. Its IUPAC name is methyl 5-(1-prop-2-enylpyrrol-2-yl)-6-prop-2-enylsulfonyl-2,3-dihydro-1H-pyrrolizine-1-carboxylate.

Molecular Properties

Compound Namemethyl 5-(1-prop-2-enylpyrrol-2-yl)-6-prop-2-enylsulfonyl-2,3-dihydro-1H-pyrrolizine-1-carboxylate
PubChem CID70450776
Molecular FormulaC19H22N2O4S
Molecular Weight374.46 g/mol
Exact Mass374.13
IUPAC Namemethyl 5-(1-prop-2-enylpyrrol-2-yl)-6-prop-2-enylsulfonyl-2,3-dihydro-1H-pyrrolizine-1-carboxylate
SMILESC=CCn1cccc1-c1c(S(=O)(=O)CC=C)cc2n1CCC2C(=O)OC
InChIInChI=1S/C19H22N2O4S/c1-4-9-20-10-6-7-15(20)18-17(26(23,24)12-5-2)13-16-14(19(22)25-3)8-11-21(16)18/h4-7,10,13-14H,1-2,8-9,11-12H2,3H3
InChIKeyHCMUTDJKPHFFKO-UHFFFAOYSA-N
XLogP2.76
TPSA70.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.46
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-benzoyl-6-prop-2-enylsulfanyl-2,3-dihydro-1H-pyrrolizine-1-carboxylate
CID 70450256
methyl 6-prop-2-enylsulfinyl-5-(thiophene-2-carbonyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylate
CID 70451010
methyl 6-bromo-2,3-dihydro-1H-pyrrolizine-1-carboxylate
CID 12795079
methyl 6-chloro-5-(3-chlorobenzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylate
CID 20528140
methyl 5-(4-hydroxybenzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylate
CID 118604668
methyl (2S,3S)-3-hydroxy-1-prop-2-enylpyrrolidine-2-carboxylate
CID 10986982
methyl 2-(2,3-dihydro-1H-indol-2-yl)-1-prop-2-enylpiperidine-3-carboxylate
CID 141208309
2-oxo-1-prop-2-enylpyridine-3-carboxylic acid
CID 2763481
methyl 5-(3-methylsulfanylbenzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylate
CID 23333082
ethyl 2,3-dihydro-1H-pyrrolizine-1-carboxylate
CID 13077382
N-(3,5-dimethoxyphenyl)-2-oxo-1-prop-2-enylpyridine-3-carboxamide
CID 1483572
methyl 5-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoyl]-2,3-dihydro-1H-pyrrolizine-1-carboxylate
CID 118604667

Frequently Asked Questions

What is the IUPAC name of methyl 5-(1-prop-2-enylpyrrol-2-yl)-6-prop-2-enylsulfonyl-2,3-dihydro-1H-pyrrolizine-1-carboxylate?
The IUPAC name of methyl 5-(1-prop-2-enylpyrrol-2-yl)-6-prop-2-enylsulfonyl-2,3-dihydro-1H-pyrrolizine-1-carboxylate (CID 70450776) is methyl 5-(1-prop-2-enylpyrrol-2-yl)-6-prop-2-enylsulfonyl-2,3-dihydro-1H-pyrrolizine-1-carboxylate.
What is the SMILES notation for methyl 5-(1-prop-2-enylpyrrol-2-yl)-6-prop-2-enylsulfonyl-2,3-dihydro-1H-pyrrolizine-1-carboxylate?
The canonical SMILES for methyl 5-(1-prop-2-enylpyrrol-2-yl)-6-prop-2-enylsulfonyl-2,3-dihydro-1H-pyrrolizine-1-carboxylate is C=CCn1cccc1-c1c(S(=O)(=O)CC=C)cc2n1CCC2C(=O)OC.
What is the InChIKey of methyl 5-(1-prop-2-enylpyrrol-2-yl)-6-prop-2-enylsulfonyl-2,3-dihydro-1H-pyrrolizine-1-carboxylate?
The InChIKey is HCMUTDJKPHFFKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O4S/c1-4-9-20-10-6-7-15(20)18-17(26(23,24)12-5-2)13-16-14(19(22)25-3)8-11-21(16)18/h4-7,10,13-14H,1-2,8-9,11-12H2,3H3.
What are the key properties of methyl 5-(1-prop-2-enylpyrrol-2-yl)-6-prop-2-enylsulfonyl-2,3-dihydro-1H-pyrrolizine-1-carboxylate?
methyl 5-(1-prop-2-enylpyrrol-2-yl)-6-prop-2-enylsulfonyl-2,3-dihydro-1H-pyrrolizine-1-carboxylate has a molecular weight of 374.46 g/mol, XLogP of 2.76, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(1-prop-2-enylpyrrol-2-yl)-6-prop-2-enylsulfonyl-2,3-dihydro-1H-pyrrolizine-1-carboxylate is sourced from PubChem (CID 70450776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).