methyl 4-(4-bromothiophen-2-yl)-1-(cyclohexa-1,5-dien-1-ylmethyl)pyrrolidine-3-carboxylate

C17H20BrNO2S — CID 143198959

IUPACmethyl 4-(4-bromothiophen-2-yl)-1-(cyclohexa-1,5-dien-1-ylmethyl)pyrrolidine-3-carboxylate
SMILESCOC(=O)C1CN(CC2=CCCC=C2)CC1c1cc(Br)cs1
InChIInChI=1S/C17H20BrNO2S/c1-21-17(20)15-10-19(8-12-5-3-2-4-6-12)9-14(15)16-7-13(18)11-22-16/h3,5-7,11,14-15H,2,4,8-10H2,1H3
InChIKeyVDSRCCQVJJZPLI-UHFFFAOYSA-N
MW382.32 g/mol
LogP3.98
Rot. Bonds4

About methyl 4-(4-bromothiophen-2-yl)-1-(cyclohexa-1,5-dien-1-ylmethyl)pyrrolidine-3-carboxylate

methyl 4-(4-bromothiophen-2-yl)-1-(cyclohexa-1,5-dien-1-ylmethyl)pyrrolidine-3-carboxylate (PubChem CID 143198959) has the molecular formula C17H20BrNO2S and a molecular weight of 382.32 g/mol. Its IUPAC name is methyl 4-(4-bromothiophen-2-yl)-1-(cyclohexa-1,5-dien-1-ylmethyl)pyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-(4-bromothiophen-2-yl)-1-(cyclohexa-1,5-dien-1-ylmethyl)pyrrolidine-3-carboxylate
PubChem CID143198959
Molecular FormulaC17H20BrNO2S
Molecular Weight382.32 g/mol
Exact Mass381.04
IUPAC Namemethyl 4-(4-bromothiophen-2-yl)-1-(cyclohexa-1,5-dien-1-ylmethyl)pyrrolidine-3-carboxylate
SMILESCOC(=O)C1CN(CC2=CCCC=C2)CC1c1cc(Br)cs1
InChIInChI=1S/C17H20BrNO2S/c1-21-17(20)15-10-19(8-12-5-3-2-4-6-12)9-14(15)16-7-13(18)11-22-16/h3,5-7,11,14-15H,2,4,8-10H2,1H3
InChIKeyVDSRCCQVJJZPLI-UHFFFAOYSA-N
XLogP3.98
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.32
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 4-(4-bromothiophen-2-yl)-1-(cyclohexa-1,5-dien-1-ylmethyl)pyrrolidine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-bromothiophen-2-yl)-1-(cyclohexa-1,5-dien-1-ylmethyl)pyrrolidine-3-carboxylate?
The IUPAC name of methyl 4-(4-bromothiophen-2-yl)-1-(cyclohexa-1,5-dien-1-ylmethyl)pyrrolidine-3-carboxylate (CID 143198959) is methyl 4-(4-bromothiophen-2-yl)-1-(cyclohexa-1,5-dien-1-ylmethyl)pyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 4-(4-bromothiophen-2-yl)-1-(cyclohexa-1,5-dien-1-ylmethyl)pyrrolidine-3-carboxylate?
The canonical SMILES for methyl 4-(4-bromothiophen-2-yl)-1-(cyclohexa-1,5-dien-1-ylmethyl)pyrrolidine-3-carboxylate is COC(=O)C1CN(CC2=CCCC=C2)CC1c1cc(Br)cs1.
What is the InChIKey of methyl 4-(4-bromothiophen-2-yl)-1-(cyclohexa-1,5-dien-1-ylmethyl)pyrrolidine-3-carboxylate?
The InChIKey is VDSRCCQVJJZPLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrNO2S/c1-21-17(20)15-10-19(8-12-5-3-2-4-6-12)9-14(15)16-7-13(18)11-22-16/h3,5-7,11,14-15H,2,4,8-10H2,1H3.
What are the key properties of methyl 4-(4-bromothiophen-2-yl)-1-(cyclohexa-1,5-dien-1-ylmethyl)pyrrolidine-3-carboxylate?
methyl 4-(4-bromothiophen-2-yl)-1-(cyclohexa-1,5-dien-1-ylmethyl)pyrrolidine-3-carboxylate has a molecular weight of 382.32 g/mol, XLogP of 3.98, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-bromothiophen-2-yl)-1-(cyclohexa-1,5-dien-1-ylmethyl)pyrrolidine-3-carboxylate is sourced from PubChem (CID 143198959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).