(2S)-2-[[(5R)-5-[(E)-but-1-enyl]-5-methylcyclopenten-1-yl]oxymethyl]-1-methylpyrrolidine

C16H27NO — CID 135001583

IUPAC(2S)-2-[[(5R)-5-[(E)-but-1-enyl]-5-methylcyclopenten-1-yl]oxymethyl]-1-methylpyrrolidine
SMILESCC/C=C/[C@@]1(C)CCC=C1OC[C@@H]1CCCN1C
InChIInChI=1S/C16H27NO/c1-4-5-10-16(2)11-6-9-15(16)18-13-14-8-7-12-17(14)3/h5,9-10,14H,4,6-8,11-13H2,1-3H3/b10-5+/t14-,16-/m0/s1
InChIKeyNFELKYCTXAKDNL-YPTGLDPFSA-N
MW249.40 g/mol
LogP3.75
Rot. Bonds5

About (2S)-2-[[(5R)-5-[(E)-but-1-enyl]-5-methylcyclopenten-1-yl]oxymethyl]-1-methylpyrrolidine

(2S)-2-[[(5R)-5-[(E)-but-1-enyl]-5-methylcyclopenten-1-yl]oxymethyl]-1-methylpyrrolidine (PubChem CID 135001583) has the molecular formula C16H27NO and a molecular weight of 249.40 g/mol. Its IUPAC name is (2S)-2-[[(5R)-5-[(E)-but-1-enyl]-5-methylcyclopenten-1-yl]oxymethyl]-1-methylpyrrolidine.

Molecular Properties

Compound Name(2S)-2-[[(5R)-5-[(E)-but-1-enyl]-5-methylcyclopenten-1-yl]oxymethyl]-1-methylpyrrolidine
PubChem CID135001583
Molecular FormulaC16H27NO
Molecular Weight249.40 g/mol
Exact Mass249.21
IUPAC Name(2S)-2-[[(5R)-5-[(E)-but-1-enyl]-5-methylcyclopenten-1-yl]oxymethyl]-1-methylpyrrolidine
SMILESCC/C=C/[C@@]1(C)CCC=C1OC[C@@H]1CCCN1C
InChIInChI=1S/C16H27NO/c1-4-5-10-16(2)11-6-9-15(16)18-13-14-8-7-12-17(14)3/h5,9-10,14H,4,6-8,11-13H2,1-3H3/b10-5+/t14-,16-/m0/s1
InChIKeyNFELKYCTXAKDNL-YPTGLDPFSA-N
XLogP3.75
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.40
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[[(5R)-5-(cyclohexen-1-yl)-5-methylcyclopenten-1-yl]oxymethyl]-1-methylpyrrolidine
CID 24796168
8-(Propan-2-yloxymethyl)-1,2,3,5-tetrahydropyrrolizine
CID 162730788
8-(Ethoxymethyl)-1,2,3,5-tetrahydropyrrolizine
CID 166984316
(2S)-1-methyl-2-[(6-methylcyclohexen-1-yl)oxymethyl]pyrrolidine
CID 24796033
(2S)-2-[[(5R)-5-(2-ethylbut-1-enyl)-5-methylcyclopenten-1-yl]oxymethyl]-1-methylpyrrolidine
CID 24796035
(2S)-1-(1-bicyclo[2.2.1]hepta-2,5-dienylmethyl)-2-(2-methoxypropan-2-yl)pyrrolidine
CID 101054123
(2S)-1-methyl-2-[(5-methylcyclopenten-1-yl)oxymethyl]pyrrolidine
CID 101237424
(2S)-2-(cyclopenten-1-yloxymethyl)-1-methylpyrrolidine
CID 102396130
2-[[(4E)-3,7-dimethylnona-4,6-dien-4-yl]oxymethyl]-1-methylpyrrolidine
CID 168909548

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(5R)-5-[(E)-but-1-enyl]-5-methylcyclopenten-1-yl]oxymethyl]-1-methylpyrrolidine?
The IUPAC name of (2S)-2-[[(5R)-5-[(E)-but-1-enyl]-5-methylcyclopenten-1-yl]oxymethyl]-1-methylpyrrolidine (CID 135001583) is (2S)-2-[[(5R)-5-[(E)-but-1-enyl]-5-methylcyclopenten-1-yl]oxymethyl]-1-methylpyrrolidine.
What is the SMILES notation for (2S)-2-[[(5R)-5-[(E)-but-1-enyl]-5-methylcyclopenten-1-yl]oxymethyl]-1-methylpyrrolidine?
The canonical SMILES for (2S)-2-[[(5R)-5-[(E)-but-1-enyl]-5-methylcyclopenten-1-yl]oxymethyl]-1-methylpyrrolidine is CC/C=C/[C@@]1(C)CCC=C1OC[C@@H]1CCCN1C.
What is the InChIKey of (2S)-2-[[(5R)-5-[(E)-but-1-enyl]-5-methylcyclopenten-1-yl]oxymethyl]-1-methylpyrrolidine?
The InChIKey is NFELKYCTXAKDNL-YPTGLDPFSA-N. The full InChI is InChI=1S/C16H27NO/c1-4-5-10-16(2)11-6-9-15(16)18-13-14-8-7-12-17(14)3/h5,9-10,14H,4,6-8,11-13H2,1-3H3/b10-5+/t14-,16-/m0/s1.
What are the key properties of (2S)-2-[[(5R)-5-[(E)-but-1-enyl]-5-methylcyclopenten-1-yl]oxymethyl]-1-methylpyrrolidine?
(2S)-2-[[(5R)-5-[(E)-but-1-enyl]-5-methylcyclopenten-1-yl]oxymethyl]-1-methylpyrrolidine has a molecular weight of 249.40 g/mol, XLogP of 3.75, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(5R)-5-[(E)-but-1-enyl]-5-methylcyclopenten-1-yl]oxymethyl]-1-methylpyrrolidine is sourced from PubChem (CID 135001583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).