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

C18H31NO — CID 24796035

IUPAC(2S)-2-[[(5R)-5-(2-ethylbut-1-enyl)-5-methylcyclopenten-1-yl]oxymethyl]-1-methylpyrrolidine
SMILESCCC(=C[C@@]1(C)CCC=C1OC[C@@H]1CCCN1C)CC
InChIInChI=1S/C18H31NO/c1-5-15(6-2)13-18(3)11-7-10-17(18)20-14-16-9-8-12-19(16)4/h10,13,16H,5-9,11-12,14H2,1-4H3/t16-,18+/m0/s1
InChIKeyNCMFNIICRCNKJC-FUHWJXTLSA-N
MW277.45 g/mol
LogP4.53
Rot. Bonds6

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

(2S)-2-[[(5R)-5-(2-ethylbut-1-enyl)-5-methylcyclopenten-1-yl]oxymethyl]-1-methylpyrrolidine (PubChem CID 24796035) has the molecular formula C18H31NO and a molecular weight of 277.45 g/mol. Its IUPAC name is (2S)-2-[[(5R)-5-(2-ethylbut-1-enyl)-5-methylcyclopenten-1-yl]oxymethyl]-1-methylpyrrolidine.

Molecular Properties

Compound Name(2S)-2-[[(5R)-5-(2-ethylbut-1-enyl)-5-methylcyclopenten-1-yl]oxymethyl]-1-methylpyrrolidine
PubChem CID24796035
Molecular FormulaC18H31NO
Molecular Weight277.45 g/mol
Exact Mass277.24
IUPAC Name(2S)-2-[[(5R)-5-(2-ethylbut-1-enyl)-5-methylcyclopenten-1-yl]oxymethyl]-1-methylpyrrolidine
SMILESCCC(=C[C@@]1(C)CCC=C1OC[C@@H]1CCCN1C)CC
InChIInChI=1S/C18H31NO/c1-5-15(6-2)13-18(3)11-7-10-17(18)20-14-16-9-8-12-19(16)4/h10,13,16H,5-9,11-12,14H2,1-4H3/t16-,18+/m0/s1
InChIKeyNCMFNIICRCNKJC-FUHWJXTLSA-N
XLogP4.53
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.45
LogP ≤ 54.53
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
(2S)-2-[[(5R)-5-[(E)-but-1-enyl]-5-methylcyclopenten-1-yl]oxymethyl]-1-methylpyrrolidine
CID 135001583
(2S)-1-methyl-2-[(6-methylcyclohexen-1-yl)oxymethyl]pyrrolidine
CID 24796033
(2S)-1-methyl-2-[(5-methylcyclopenten-1-yl)oxymethyl]pyrrolidine
CID 101237424
(2S)-2-(cyclopenten-1-yloxymethyl)-1-methylpyrrolidine
CID 102396130
6-Methyl-8-(propan-2-yloxymethyl)-1,2,3,5-tetrahydropyrrolizine
CID 163656568
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-(2-ethylbut-1-enyl)-5-methylcyclopenten-1-yl]oxymethyl]-1-methylpyrrolidine?
The IUPAC name of (2S)-2-[[(5R)-5-(2-ethylbut-1-enyl)-5-methylcyclopenten-1-yl]oxymethyl]-1-methylpyrrolidine (CID 24796035) is (2S)-2-[[(5R)-5-(2-ethylbut-1-enyl)-5-methylcyclopenten-1-yl]oxymethyl]-1-methylpyrrolidine.
What is the SMILES notation for (2S)-2-[[(5R)-5-(2-ethylbut-1-enyl)-5-methylcyclopenten-1-yl]oxymethyl]-1-methylpyrrolidine?
The canonical SMILES for (2S)-2-[[(5R)-5-(2-ethylbut-1-enyl)-5-methylcyclopenten-1-yl]oxymethyl]-1-methylpyrrolidine is CCC(=C[C@@]1(C)CCC=C1OC[C@@H]1CCCN1C)CC.
What is the InChIKey of (2S)-2-[[(5R)-5-(2-ethylbut-1-enyl)-5-methylcyclopenten-1-yl]oxymethyl]-1-methylpyrrolidine?
The InChIKey is NCMFNIICRCNKJC-FUHWJXTLSA-N. The full InChI is InChI=1S/C18H31NO/c1-5-15(6-2)13-18(3)11-7-10-17(18)20-14-16-9-8-12-19(16)4/h10,13,16H,5-9,11-12,14H2,1-4H3/t16-,18+/m0/s1.
What are the key properties of (2S)-2-[[(5R)-5-(2-ethylbut-1-enyl)-5-methylcyclopenten-1-yl]oxymethyl]-1-methylpyrrolidine?
(2S)-2-[[(5R)-5-(2-ethylbut-1-enyl)-5-methylcyclopenten-1-yl]oxymethyl]-1-methylpyrrolidine has a molecular weight of 277.45 g/mol, XLogP of 4.53, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(5R)-5-(2-ethylbut-1-enyl)-5-methylcyclopenten-1-yl]oxymethyl]-1-methylpyrrolidine is sourced from PubChem (CID 24796035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).