[(3S,4S)-4-(2-naphthalen-1-ylacetyl)oxypyrrolidin-3-yl] 2-naphthalen-1-ylacetate

C28H25NO4 — CID 54754546

IUPAC[(3S,4S)-4-(2-naphthalen-1-ylacetyl)oxypyrrolidin-3-yl] 2-naphthalen-1-ylacetate
SMILESO=C(Cc1cccc2ccccc12)O[C@H]1CNC[C@@H]1OC(=O)Cc1cccc2ccccc12
InChIInChI=1S/C28H25NO4/c30-27(15-21-11-5-9-19-7-1-3-13-23(19)21)32-25-17-29-18-26(25)33-28(31)16-22-12-6-10-20-8-2-4-14-24(20)22/h1-14,25-26,29H,15-18H2/t25-,26-/m0/s1
InChIKeyATWKPWWBTFNYMB-UIOOFZCWSA-N
MW439.51 g/mol
LogP4.20
Rot. Bonds6

About [(3S,4S)-4-(2-naphthalen-1-ylacetyl)oxypyrrolidin-3-yl] 2-naphthalen-1-ylacetate

[(3S,4S)-4-(2-naphthalen-1-ylacetyl)oxypyrrolidin-3-yl] 2-naphthalen-1-ylacetate (PubChem CID 54754546) has the molecular formula C28H25NO4 and a molecular weight of 439.51 g/mol. Its IUPAC name is [(3S,4S)-4-(2-naphthalen-1-ylacetyl)oxypyrrolidin-3-yl] 2-naphthalen-1-ylacetate.

Molecular Properties

Compound Name[(3S,4S)-4-(2-naphthalen-1-ylacetyl)oxypyrrolidin-3-yl] 2-naphthalen-1-ylacetate
PubChem CID54754546
Molecular FormulaC28H25NO4
Molecular Weight439.51 g/mol
Exact Mass439.18
IUPAC Name[(3S,4S)-4-(2-naphthalen-1-ylacetyl)oxypyrrolidin-3-yl] 2-naphthalen-1-ylacetate
SMILESO=C(Cc1cccc2ccccc12)O[C@H]1CNC[C@@H]1OC(=O)Cc1cccc2ccccc12
InChIInChI=1S/C28H25NO4/c30-27(15-21-11-5-9-19-7-1-3-13-23(19)21)32-25-17-29-18-26(25)33-28(31)16-22-12-6-10-20-8-2-4-14-24(20)22/h1-14,25-26,29H,15-18H2/t25-,26-/m0/s1
InChIKeyATWKPWWBTFNYMB-UIOOFZCWSA-N
XLogP4.20
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.51
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-2-morpholin-4-ylcyclohexyl] 2-naphthalen-1-ylacetate
CID 59981697
formyl 2-naphthalen-1-ylacetate
CID 57137392
3-(2-naphthalen-1-ylacetyl)oxypropyl 2-naphthalen-1-ylacetate
CID 7503589
1-hydroxy-3-naphthalen-1-ylpropan-2-one
CID 57239921
1-(4-methoxypyrrolidin-2-yl)-2-naphthalen-1-ylethanone
CID 116560533
tetrakis(2-naphthalen-1-ylacetic acid);samarium
CID 175232376
3-methyl-1-naphthalen-1-ylbutan-2-one
CID 12922161
1-naphthalen-1-ylbutan-2-one
CID 4564544
1-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-2-naphthalen-1-ylethanone
CID 43594824
N-(naphthalen-1-ylmethyl)pyrrolidine-3-carboxamide
CID 63006320
1-(1,3-dioxolan-2-yl)-3-naphthalen-1-ylpropan-2-one
CID 103543638
1-cyclopentyl-3-naphthalen-1-ylpropan-2-one
CID 61055471

Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-4-(2-naphthalen-1-ylacetyl)oxypyrrolidin-3-yl] 2-naphthalen-1-ylacetate?
The IUPAC name of [(3S,4S)-4-(2-naphthalen-1-ylacetyl)oxypyrrolidin-3-yl] 2-naphthalen-1-ylacetate (CID 54754546) is [(3S,4S)-4-(2-naphthalen-1-ylacetyl)oxypyrrolidin-3-yl] 2-naphthalen-1-ylacetate.
What is the SMILES notation for [(3S,4S)-4-(2-naphthalen-1-ylacetyl)oxypyrrolidin-3-yl] 2-naphthalen-1-ylacetate?
The canonical SMILES for [(3S,4S)-4-(2-naphthalen-1-ylacetyl)oxypyrrolidin-3-yl] 2-naphthalen-1-ylacetate is O=C(Cc1cccc2ccccc12)O[C@H]1CNC[C@@H]1OC(=O)Cc1cccc2ccccc12.
What is the InChIKey of [(3S,4S)-4-(2-naphthalen-1-ylacetyl)oxypyrrolidin-3-yl] 2-naphthalen-1-ylacetate?
The InChIKey is ATWKPWWBTFNYMB-UIOOFZCWSA-N. The full InChI is InChI=1S/C28H25NO4/c30-27(15-21-11-5-9-19-7-1-3-13-23(19)21)32-25-17-29-18-26(25)33-28(31)16-22-12-6-10-20-8-2-4-14-24(20)22/h1-14,25-26,29H,15-18H2/t25-,26-/m0/s1.
What are the key properties of [(3S,4S)-4-(2-naphthalen-1-ylacetyl)oxypyrrolidin-3-yl] 2-naphthalen-1-ylacetate?
[(3S,4S)-4-(2-naphthalen-1-ylacetyl)oxypyrrolidin-3-yl] 2-naphthalen-1-ylacetate has a molecular weight of 439.51 g/mol, XLogP of 4.20, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-4-(2-naphthalen-1-ylacetyl)oxypyrrolidin-3-yl] 2-naphthalen-1-ylacetate is sourced from PubChem (CID 54754546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).