2'-methyl-1'-(thiophen-2-ylmethyl)spiro[bicyclo[2.2.1]hept-2-ene-5,4'-pyrrolidine]

C16H21NS — CID 102481457

IUPAC2'-methyl-1'-(thiophen-2-ylmethyl)spiro[bicyclo[2.2.1]hept-2-ene-5,4'-pyrrolidine]
SMILESCC1CC2(CC3C=CC2C3)CN1Cc1cccs1
InChIInChI=1S/C16H21NS/c1-12-8-16(9-13-4-5-14(16)7-13)11-17(12)10-15-3-2-6-18-15/h2-6,12-14H,7-11H2,1H3
InChIKeyVAMYSQZRLJKIEW-UHFFFAOYSA-N
MW259.42 g/mol
LogP3.92
Rot. Bonds2

About 2'-methyl-1'-(thiophen-2-ylmethyl)spiro[bicyclo[2.2.1]hept-2-ene-5,4'-pyrrolidine]

2'-methyl-1'-(thiophen-2-ylmethyl)spiro[bicyclo[2.2.1]hept-2-ene-5,4'-pyrrolidine] (PubChem CID 102481457) has the molecular formula C16H21NS and a molecular weight of 259.42 g/mol. Its IUPAC name is 2'-methyl-1'-(thiophen-2-ylmethyl)spiro[bicyclo[2.2.1]hept-2-ene-5,4'-pyrrolidine].

Molecular Properties

Compound Name2'-methyl-1'-(thiophen-2-ylmethyl)spiro[bicyclo[2.2.1]hept-2-ene-5,4'-pyrrolidine]
PubChem CID102481457
Molecular FormulaC16H21NS
Molecular Weight259.42 g/mol
Exact Mass259.14
IUPAC Name2'-methyl-1'-(thiophen-2-ylmethyl)spiro[bicyclo[2.2.1]hept-2-ene-5,4'-pyrrolidine]
SMILESCC1CC2(CC3C=CC2C3)CN1Cc1cccs1
InChIInChI=1S/C16H21NS/c1-12-8-16(9-13-4-5-14(16)7-13)11-17(12)10-15-3-2-6-18-15/h2-6,12-14H,7-11H2,1H3
InChIKeyVAMYSQZRLJKIEW-UHFFFAOYSA-N
XLogP3.92
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.42
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2'-methyl-1'-(thiophen-2-ylmethyl)spiro[bicyclo[2.2.1]hept-2-ene-5,4'-pyrrolidine] with MolForge

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Related Compounds

3,3-diethyl-7-methyl-1-(thiophen-2-ylmethyl)-1,4-diazepane
CID 64871653
3,3,7-trimethyl-1-(thiophen-2-ylmethyl)-1,4-diazepane
CID 64869207
3,7-dimethyl-3-phenyl-1-(thiophen-2-ylmethyl)-1,4-diazepane
CID 64870631
2-methyl-1-(thiophen-2-ylmethyl)pyrrolidin-3-amine
CID 83686000
5,5-dimethyl-2-phenyl-1-(thiophen-2-ylmethyl)piperazine
CID 64840285
[3-[[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl-methylamino]methyl]oxetan-3-yl]methanol
CID 128974310
8-ethyl-9-(thiophen-2-ylmethyl)-6,9-diazaspiro[4.5]decane
CID 64875635
7-methyl-3-propyl-1-(thiophen-2-ylmethyl)-1,4-diazepane
CID 64870012
2-cyclopropyl-2,5,5-trimethyl-1-(thiophen-2-ylmethyl)piperazine
CID 64840931
(3R,8aR)-3-methyl-2-(thiophen-2-ylmethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 95792153
2,2,5-trimethyl-5-phenyl-1-(thiophen-2-ylmethyl)piperazine
CID 64862496
4-[1,3-bis(thiophen-2-ylmethyl)imidazolidin-2-yl]-N,N-dimethylaniline
CID 11760772

Frequently Asked Questions

What is the IUPAC name of 2'-methyl-1'-(thiophen-2-ylmethyl)spiro[bicyclo[2.2.1]hept-2-ene-5,4'-pyrrolidine]?
The IUPAC name of 2'-methyl-1'-(thiophen-2-ylmethyl)spiro[bicyclo[2.2.1]hept-2-ene-5,4'-pyrrolidine] (CID 102481457) is 2'-methyl-1'-(thiophen-2-ylmethyl)spiro[bicyclo[2.2.1]hept-2-ene-5,4'-pyrrolidine].
What is the SMILES notation for 2'-methyl-1'-(thiophen-2-ylmethyl)spiro[bicyclo[2.2.1]hept-2-ene-5,4'-pyrrolidine]?
The canonical SMILES for 2'-methyl-1'-(thiophen-2-ylmethyl)spiro[bicyclo[2.2.1]hept-2-ene-5,4'-pyrrolidine] is CC1CC2(CC3C=CC2C3)CN1Cc1cccs1.
What is the InChIKey of 2'-methyl-1'-(thiophen-2-ylmethyl)spiro[bicyclo[2.2.1]hept-2-ene-5,4'-pyrrolidine]?
The InChIKey is VAMYSQZRLJKIEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NS/c1-12-8-16(9-13-4-5-14(16)7-13)11-17(12)10-15-3-2-6-18-15/h2-6,12-14H,7-11H2,1H3.
What are the key properties of 2'-methyl-1'-(thiophen-2-ylmethyl)spiro[bicyclo[2.2.1]hept-2-ene-5,4'-pyrrolidine]?
2'-methyl-1'-(thiophen-2-ylmethyl)spiro[bicyclo[2.2.1]hept-2-ene-5,4'-pyrrolidine] has a molecular weight of 259.42 g/mol, XLogP of 3.92, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2'-methyl-1'-(thiophen-2-ylmethyl)spiro[bicyclo[2.2.1]hept-2-ene-5,4'-pyrrolidine] is sourced from PubChem (CID 102481457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).