propan-2-yl (2S)-2-(1,4-dioxaspiro[4.5]decan-8-yl)-2-(4-methoxyanilino)-2-phenylacetate

C26H33NO5 — CID 171394249

IUPACpropan-2-yl (2S)-2-(1,4-dioxaspiro[4.5]decan-8-yl)-2-(4-methoxyanilino)-2-phenylacetate
SMILESCOc1ccc(N[C@](C(=O)OC(C)C)(c2ccccc2)C2CCC3(CC2)OCCO3)cc1
InChIInChI=1S/C26H33NO5/c1-19(2)32-24(28)26(20-7-5-4-6-8-20,27-22-9-11-23(29-3)12-10-22)21-13-15-25(16-14-21)30-17-18-31-25/h4-12,19,21,27H,13-18H2,1-3H3/t26-/m1/s1
InChIKeyUKUFBOKLCJQXTQ-AREMUKBSSA-N
MW439.55 g/mol
LogP4.89
Rot. Bonds7

About propan-2-yl (2S)-2-(1,4-dioxaspiro[4.5]decan-8-yl)-2-(4-methoxyanilino)-2-phenylacetate

propan-2-yl (2S)-2-(1,4-dioxaspiro[4.5]decan-8-yl)-2-(4-methoxyanilino)-2-phenylacetate (PubChem CID 171394249) has the molecular formula C26H33NO5 and a molecular weight of 439.55 g/mol. Its IUPAC name is propan-2-yl (2S)-2-(1,4-dioxaspiro[4.5]decan-8-yl)-2-(4-methoxyanilino)-2-phenylacetate.

Molecular Properties

Compound Namepropan-2-yl (2S)-2-(1,4-dioxaspiro[4.5]decan-8-yl)-2-(4-methoxyanilino)-2-phenylacetate
PubChem CID171394249
Molecular FormulaC26H33NO5
Molecular Weight439.55 g/mol
Exact Mass439.24
IUPAC Namepropan-2-yl (2S)-2-(1,4-dioxaspiro[4.5]decan-8-yl)-2-(4-methoxyanilino)-2-phenylacetate
SMILESCOc1ccc(N[C@](C(=O)OC(C)C)(c2ccccc2)C2CCC3(CC2)OCCO3)cc1
InChIInChI=1S/C26H33NO5/c1-19(2)32-24(28)26(20-7-5-4-6-8-20,27-22-9-11-23(29-3)12-10-22)21-13-15-25(16-14-21)30-17-18-31-25/h4-12,19,21,27H,13-18H2,1-3H3/t26-/m1/s1
InChIKeyUKUFBOKLCJQXTQ-AREMUKBSSA-N
XLogP4.89
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.55
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

propan-2-yl (2S)-3-cyclopentyl-2-(4-methoxyanilino)-2-phenylpropanoate
CID 171394262
N-(4-phenoxyphenyl)-1,4-dioxaspiro[4.5]decane-8-carboxamide
CID 112523910
[2-anilino-2-(1-methylpyrrolidin-3-yl)-2-phenylacetyl] 2-anilino-2-(1-methylpiperidin-4-yl)-2-phenylacetate
CID 90920080
4-[[(4-methoxyphenyl)-diphenylmethyl]amino]benzoic acid
CID 13008997
N-(4-methoxyphenyl)-2-(oxan-4-yl)propanamide
CID 110876397
3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-N-(4-methoxyphenyl)propanamide
CID 109028531
benzyl (2S,3S)-3-cyclohexyl-2-(4-methoxyanilino)-2-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-4-enoate
CID 138973240
N-(2-cyclopropyl-2-hydroxy-2-phenylethyl)-N'-(4-methoxyphenyl)oxamide
CID 71788832
N-[(2S)-2-cyclopropyl-2-hydroxy-2-phenylethyl]-N'-(4-methoxyphenyl)oxamide
CID 95379568
N-[1-(2-methoxyphenyl)ethyl]-1,4-dioxaspiro[4.5]decan-8-amine
CID 43202101
8-(4-methoxyanilino)-1,4-dioxaspiro[4.5]decane-8-carbonitrile
CID 60987198
2-cyclopropyl-2-(4-methoxyanilino)butanoic acid
CID 64917422

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-2-(1,4-dioxaspiro[4.5]decan-8-yl)-2-(4-methoxyanilino)-2-phenylacetate?
The IUPAC name of propan-2-yl (2S)-2-(1,4-dioxaspiro[4.5]decan-8-yl)-2-(4-methoxyanilino)-2-phenylacetate (CID 171394249) is propan-2-yl (2S)-2-(1,4-dioxaspiro[4.5]decan-8-yl)-2-(4-methoxyanilino)-2-phenylacetate.
What is the SMILES notation for propan-2-yl (2S)-2-(1,4-dioxaspiro[4.5]decan-8-yl)-2-(4-methoxyanilino)-2-phenylacetate?
The canonical SMILES for propan-2-yl (2S)-2-(1,4-dioxaspiro[4.5]decan-8-yl)-2-(4-methoxyanilino)-2-phenylacetate is COc1ccc(N[C@](C(=O)OC(C)C)(c2ccccc2)C2CCC3(CC2)OCCO3)cc1.
What is the InChIKey of propan-2-yl (2S)-2-(1,4-dioxaspiro[4.5]decan-8-yl)-2-(4-methoxyanilino)-2-phenylacetate?
The InChIKey is UKUFBOKLCJQXTQ-AREMUKBSSA-N. The full InChI is InChI=1S/C26H33NO5/c1-19(2)32-24(28)26(20-7-5-4-6-8-20,27-22-9-11-23(29-3)12-10-22)21-13-15-25(16-14-21)30-17-18-31-25/h4-12,19,21,27H,13-18H2,1-3H3/t26-/m1/s1.
What are the key properties of propan-2-yl (2S)-2-(1,4-dioxaspiro[4.5]decan-8-yl)-2-(4-methoxyanilino)-2-phenylacetate?
propan-2-yl (2S)-2-(1,4-dioxaspiro[4.5]decan-8-yl)-2-(4-methoxyanilino)-2-phenylacetate has a molecular weight of 439.55 g/mol, XLogP of 4.89, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2S)-2-(1,4-dioxaspiro[4.5]decan-8-yl)-2-(4-methoxyanilino)-2-phenylacetate is sourced from PubChem (CID 171394249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).