(7S,8S)-7-(3-cyclopentyloxy-4-methoxyphenyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one

C19H25NO3 — CID 54754454

IUPAC(7S,8S)-7-(3-cyclopentyloxy-4-methoxyphenyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one
SMILESCOc1ccc([C@@H]2CCN3C(=O)CC[C@@H]23)cc1OC1CCCC1
InChIInChI=1S/C19H25NO3/c1-22-17-8-6-13(12-18(17)23-14-4-2-3-5-14)15-10-11-20-16(15)7-9-19(20)21/h6,8,12,14-16H,2-5,7,9-11H2,1H3/t15-,16-/m0/s1
InChIKeyPENUWCJNZWDLCW-HOTGVXAUSA-N
MW315.41 g/mol
LogP3.49
Rot. Bonds4

About (7S,8S)-7-(3-cyclopentyloxy-4-methoxyphenyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one

(7S,8S)-7-(3-cyclopentyloxy-4-methoxyphenyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one (PubChem CID 54754454) has the molecular formula C19H25NO3 and a molecular weight of 315.41 g/mol. Its IUPAC name is (7S,8S)-7-(3-cyclopentyloxy-4-methoxyphenyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one.

Molecular Properties

Compound Name(7S,8S)-7-(3-cyclopentyloxy-4-methoxyphenyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one
PubChem CID54754454
Molecular FormulaC19H25NO3
Molecular Weight315.41 g/mol
Exact Mass315.18
IUPAC Name(7S,8S)-7-(3-cyclopentyloxy-4-methoxyphenyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one
SMILESCOc1ccc([C@@H]2CCN3C(=O)CC[C@@H]23)cc1OC1CCCC1
InChIInChI=1S/C19H25NO3/c1-22-17-8-6-13(12-18(17)23-14-4-2-3-5-14)15-10-11-20-16(15)7-9-19(20)21/h6,8,12,14-16H,2-5,7,9-11H2,1H3/t15-,16-/m0/s1
InChIKeyPENUWCJNZWDLCW-HOTGVXAUSA-N
XLogP3.49
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.41
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (7S,8S)-7-(3-cyclopentyloxy-4-methoxyphenyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one?
The IUPAC name of (7S,8S)-7-(3-cyclopentyloxy-4-methoxyphenyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one (CID 54754454) is (7S,8S)-7-(3-cyclopentyloxy-4-methoxyphenyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one.
What is the SMILES notation for (7S,8S)-7-(3-cyclopentyloxy-4-methoxyphenyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one?
The canonical SMILES for (7S,8S)-7-(3-cyclopentyloxy-4-methoxyphenyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one is COc1ccc([C@@H]2CCN3C(=O)CC[C@@H]23)cc1OC1CCCC1.
What is the InChIKey of (7S,8S)-7-(3-cyclopentyloxy-4-methoxyphenyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one?
The InChIKey is PENUWCJNZWDLCW-HOTGVXAUSA-N. The full InChI is InChI=1S/C19H25NO3/c1-22-17-8-6-13(12-18(17)23-14-4-2-3-5-14)15-10-11-20-16(15)7-9-19(20)21/h6,8,12,14-16H,2-5,7,9-11H2,1H3/t15-,16-/m0/s1.
What are the key properties of (7S,8S)-7-(3-cyclopentyloxy-4-methoxyphenyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one?
(7S,8S)-7-(3-cyclopentyloxy-4-methoxyphenyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one has a molecular weight of 315.41 g/mol, XLogP of 3.49, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,8S)-7-(3-cyclopentyloxy-4-methoxyphenyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one is sourced from PubChem (CID 54754454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).