tert-butyl (5S,6R,7R)-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-4-azaspiro[2.4]heptane-4-carboxylate

C33H39NO5 — CID 134864379

IUPACtert-butyl (5S,6R,7R)-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-4-azaspiro[2.4]heptane-4-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)C12CC2
InChIInChI=1S/C33H39NO5/c1-32(2,3)39-31(35)34-28(24-36-21-25-13-7-4-8-14-25)29(37-22-26-15-9-5-10-16-26)30(33(34)19-20-33)38-23-27-17-11-6-12-18-27/h4-18,28-30H,19-24H2,1-3H3/t28-,29+,30-/m0/s1
InChIKeyFRQHLKNIDMMKFT-JBOQNHBVSA-N
MW529.68 g/mol
LogP6.53
Rot. Bonds10

About tert-butyl (5S,6R,7R)-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-4-azaspiro[2.4]heptane-4-carboxylate

tert-butyl (5S,6R,7R)-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-4-azaspiro[2.4]heptane-4-carboxylate (PubChem CID 134864379) has the molecular formula C33H39NO5 and a molecular weight of 529.68 g/mol. Its IUPAC name is tert-butyl (5S,6R,7R)-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-4-azaspiro[2.4]heptane-4-carboxylate.

Molecular Properties

Compound Nametert-butyl (5S,6R,7R)-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-4-azaspiro[2.4]heptane-4-carboxylate
PubChem CID134864379
Molecular FormulaC33H39NO5
Molecular Weight529.68 g/mol
Exact Mass529.28
IUPAC Nametert-butyl (5S,6R,7R)-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-4-azaspiro[2.4]heptane-4-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)C12CC2
InChIInChI=1S/C33H39NO5/c1-32(2,3)39-31(35)34-28(24-36-21-25-13-7-4-8-14-25)29(37-22-26-15-9-5-10-16-26)30(33(34)19-20-33)38-23-27-17-11-6-12-18-27/h4-18,28-30H,19-24H2,1-3H3/t28-,29+,30-/m0/s1
InChIKeyFRQHLKNIDMMKFT-JBOQNHBVSA-N
XLogP6.53
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.68
LogP ≤ 56.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2r,3r,4r,5r)-N-benzyloxylcarbonyl-3-hydroxyl-2,5-dibenzyloxymethyl-4-benzyloxy-pyrrolidine
CID 67157303
Benzyl 2-(hydroxymethyl)-4-phenylmethoxypyrrolidine-1-carboxylate
CID 139708118
1-[(2R,3R,4R)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]-2,2,2-trifluoroethanone
CID 53740243
1-[(2R,3R,4R)-2,3,5-trifluoro-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]ethanone
CID 70147532
2,2-difluoroethyl (5R)-5-methyl-2-[(4-phenylcyclohexyl)oxymethyl]-3-phenylmethoxypyrrolidine-1-carboxylate
CID 155054674
2,2-difluoroethyl (2S,5R)-5-methyl-2-[(4-phenylcyclohexyl)oxymethyl]-3-phenylmethoxypyrrolidine-1-carboxylate
CID 177910379
benzyl (2S,3S,4S)-2-ethenyl-3,4-bis(phenylmethoxy)pyrrolidine-1-carboxylate
CID 10813139
tert-butyl (2S,3R,4R,5R)-2-benzyl-5-butyl-3,4-bis(phenylmethoxy)pyrrolidine-1-carboxylate
CID 11082001
tert-butyl (4S,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-4-prop-2-enyl-1,3-oxazolidine-3-carboxylate
CID 11187572
tert-butyl (2R,5S)-2-[(4S)-1-[tert-butyl(diphenyl)silyl]oxyoct-7-en-4-yl]-2-ethenyl-5-(phenylmethoxymethyl)pyrrolidine-1-carboxylate
CID 11578412
(7Z,9R,10R,10aR)-9,10-bis(phenylmethoxy)-1,5,6,9,10,10a-hexahydro-[1,3]oxazolo[3,4-a]azocin-3-one
CID 11953327
benzyl (2R,3R,4R,5Z)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-3,4,7,8-tetrahydro-2H-azocine-1-carboxylate
CID 16084056

Frequently Asked Questions

What is the IUPAC name of tert-butyl (5S,6R,7R)-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-4-azaspiro[2.4]heptane-4-carboxylate?
The IUPAC name of tert-butyl (5S,6R,7R)-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-4-azaspiro[2.4]heptane-4-carboxylate (CID 134864379) is tert-butyl (5S,6R,7R)-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-4-azaspiro[2.4]heptane-4-carboxylate.
What is the SMILES notation for tert-butyl (5S,6R,7R)-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-4-azaspiro[2.4]heptane-4-carboxylate?
The canonical SMILES for tert-butyl (5S,6R,7R)-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-4-azaspiro[2.4]heptane-4-carboxylate is CC(C)(C)OC(=O)N1[C@@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)C12CC2.
What is the InChIKey of tert-butyl (5S,6R,7R)-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-4-azaspiro[2.4]heptane-4-carboxylate?
The InChIKey is FRQHLKNIDMMKFT-JBOQNHBVSA-N. The full InChI is InChI=1S/C33H39NO5/c1-32(2,3)39-31(35)34-28(24-36-21-25-13-7-4-8-14-25)29(37-22-26-15-9-5-10-16-26)30(33(34)19-20-33)38-23-27-17-11-6-12-18-27/h4-18,28-30H,19-24H2,1-3H3/t28-,29+,30-/m0/s1.
What are the key properties of tert-butyl (5S,6R,7R)-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-4-azaspiro[2.4]heptane-4-carboxylate?
tert-butyl (5S,6R,7R)-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-4-azaspiro[2.4]heptane-4-carboxylate has a molecular weight of 529.68 g/mol, XLogP of 6.53, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (5S,6R,7R)-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-4-azaspiro[2.4]heptane-4-carboxylate is sourced from PubChem (CID 134864379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).