(2S)-1-[(1S,4R,5R)-2-methoxy-4,5-di(propan-2-yl)cyclopent-2-en-1-yl]-2-(methoxymethyl)pyrrolidine

C18H33NO2 — CID 15372872

IUPAC(2S)-1-[(1S,4R,5R)-2-methoxy-4,5-di(propan-2-yl)cyclopent-2-en-1-yl]-2-(methoxymethyl)pyrrolidine
SMILESCOC[C@@H]1CCCN1[C@@H]1C(OC)=C[C@H](C(C)C)[C@H]1C(C)C
InChIInChI=1S/C18H33NO2/c1-12(2)15-10-16(21-6)18(17(15)13(3)4)19-9-7-8-14(19)11-20-5/h10,12-15,17-18H,7-9,11H2,1-6H3/t14-,15+,17+,18+/m0/s1
InChIKeyNDTHJXUUKPAHKM-BURFUSLBSA-N
MW295.47 g/mol
LogP3.55
Rot. Bonds6

About (2S)-1-[(1S,4R,5R)-2-methoxy-4,5-di(propan-2-yl)cyclopent-2-en-1-yl]-2-(methoxymethyl)pyrrolidine

(2S)-1-[(1S,4R,5R)-2-methoxy-4,5-di(propan-2-yl)cyclopent-2-en-1-yl]-2-(methoxymethyl)pyrrolidine (PubChem CID 15372872) has the molecular formula C18H33NO2 and a molecular weight of 295.47 g/mol. Its IUPAC name is (2S)-1-[(1S,4R,5R)-2-methoxy-4,5-di(propan-2-yl)cyclopent-2-en-1-yl]-2-(methoxymethyl)pyrrolidine.

Molecular Properties

Compound Name(2S)-1-[(1S,4R,5R)-2-methoxy-4,5-di(propan-2-yl)cyclopent-2-en-1-yl]-2-(methoxymethyl)pyrrolidine
PubChem CID15372872
Molecular FormulaC18H33NO2
Molecular Weight295.47 g/mol
Exact Mass295.25
IUPAC Name(2S)-1-[(1S,4R,5R)-2-methoxy-4,5-di(propan-2-yl)cyclopent-2-en-1-yl]-2-(methoxymethyl)pyrrolidine
SMILESCOC[C@@H]1CCCN1[C@@H]1C(OC)=C[C@H](C(C)C)[C@H]1C(C)C
InChIInChI=1S/C18H33NO2/c1-12(2)15-10-16(21-6)18(17(15)13(3)4)19-9-7-8-14(19)11-20-5/h10,12-15,17-18H,7-9,11H2,1-6H3/t14-,15+,17+,18+/m0/s1
InChIKeyNDTHJXUUKPAHKM-BURFUSLBSA-N
XLogP3.55
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.47
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(1S,4R,5R)-2-methoxy-4,5-di(propan-2-yl)cyclopent-2-en-1-yl]-2-(methoxymethyl)pyrrolidine?
The IUPAC name of (2S)-1-[(1S,4R,5R)-2-methoxy-4,5-di(propan-2-yl)cyclopent-2-en-1-yl]-2-(methoxymethyl)pyrrolidine (CID 15372872) is (2S)-1-[(1S,4R,5R)-2-methoxy-4,5-di(propan-2-yl)cyclopent-2-en-1-yl]-2-(methoxymethyl)pyrrolidine.
What is the SMILES notation for (2S)-1-[(1S,4R,5R)-2-methoxy-4,5-di(propan-2-yl)cyclopent-2-en-1-yl]-2-(methoxymethyl)pyrrolidine?
The canonical SMILES for (2S)-1-[(1S,4R,5R)-2-methoxy-4,5-di(propan-2-yl)cyclopent-2-en-1-yl]-2-(methoxymethyl)pyrrolidine is COC[C@@H]1CCCN1[C@@H]1C(OC)=C[C@H](C(C)C)[C@H]1C(C)C.
What is the InChIKey of (2S)-1-[(1S,4R,5R)-2-methoxy-4,5-di(propan-2-yl)cyclopent-2-en-1-yl]-2-(methoxymethyl)pyrrolidine?
The InChIKey is NDTHJXUUKPAHKM-BURFUSLBSA-N. The full InChI is InChI=1S/C18H33NO2/c1-12(2)15-10-16(21-6)18(17(15)13(3)4)19-9-7-8-14(19)11-20-5/h10,12-15,17-18H,7-9,11H2,1-6H3/t14-,15+,17+,18+/m0/s1.
What are the key properties of (2S)-1-[(1S,4R,5R)-2-methoxy-4,5-di(propan-2-yl)cyclopent-2-en-1-yl]-2-(methoxymethyl)pyrrolidine?
(2S)-1-[(1S,4R,5R)-2-methoxy-4,5-di(propan-2-yl)cyclopent-2-en-1-yl]-2-(methoxymethyl)pyrrolidine has a molecular weight of 295.47 g/mol, XLogP of 3.55, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(1S,4R,5R)-2-methoxy-4,5-di(propan-2-yl)cyclopent-2-en-1-yl]-2-(methoxymethyl)pyrrolidine is sourced from PubChem (CID 15372872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).