(3R,7aS)-3-phenylspiro[1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6,1'-cyclopropane]-5-one;[(6S)-5-azaspiro[2.4]heptan-6-yl]methanol;[(6S)-5-benzyl-5-azaspiro[2.4]heptan-6-yl]methanol

C35H47N3O4 — CID 158140725

IUPAC(3R,7aS)-3-phenylspiro[1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6,1'-cyclopropane]-5-one;[(6S)-5-azaspiro[2.4]heptan-6-yl]methanol;[(6S)-5-benzyl-5-azaspiro[2.4]heptan-6-yl]methanol
SMILESO=C1N2[C@H](CO[C@@H]2c2ccccc2)CC12CC2.OC[C@@H]1CC2(CC2)CN1.OC[C@@H]1CC2(CC2)CN1Cc1ccccc1
InChIInChI=1S/C14H15NO2.C14H19NO.C7H13NO/c16-13-14(6-7-14)8-11-9-17-12(15(11)13)10-4-2-1-3-5-10;16-10-13-8-14(6-7-14)11-15(13)9-12-4-2-1-3-5-12;9-4-6-3-7(1-2-7)5-8-6/h1-5,11-12H,6-9H2;1-5,13,16H,6-11H2;6,8-9H,1-5H2/t11-,12+;13-;6-/m000/s1
InChIKeyFTXDBTOXNFHBIU-BOBAAUFQSA-N
MW573.78 g/mol
LogP4.25
Rot. Bonds5

About (3R,7aS)-3-phenylspiro[1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6,1'-cyclopropane]-5-one;[(6S)-5-azaspiro[2.4]heptan-6-yl]methanol;[(6S)-5-benzyl-5-azaspiro[2.4]heptan-6-yl]methanol

(3R,7aS)-3-phenylspiro[1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6,1'-cyclopropane]-5-one;[(6S)-5-azaspiro[2.4]heptan-6-yl]methanol;[(6S)-5-benzyl-5-azaspiro[2.4]heptan-6-yl]methanol (PubChem CID 158140725) has the molecular formula C35H47N3O4 and a molecular weight of 573.78 g/mol. Its IUPAC name is (3R,7aS)-3-phenylspiro[1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6,1'-cyclopropane]-5-one;[(6S)-5-azaspiro[2.4]heptan-6-yl]methanol;[(6S)-5-benzyl-5-azaspiro[2.4]heptan-6-yl]methanol.

Molecular Properties

Compound Name(3R,7aS)-3-phenylspiro[1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6,1'-cyclopropane]-5-one;[(6S)-5-azaspiro[2.4]heptan-6-yl]methanol;[(6S)-5-benzyl-5-azaspiro[2.4]heptan-6-yl]methanol
PubChem CID158140725
Molecular FormulaC35H47N3O4
Molecular Weight573.78 g/mol
Exact Mass573.36
IUPAC Name(3R,7aS)-3-phenylspiro[1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6,1'-cyclopropane]-5-one;[(6S)-5-azaspiro[2.4]heptan-6-yl]methanol;[(6S)-5-benzyl-5-azaspiro[2.4]heptan-6-yl]methanol
SMILESO=C1N2[C@H](CO[C@@H]2c2ccccc2)CC12CC2.OC[C@@H]1CC2(CC2)CN1.OC[C@@H]1CC2(CC2)CN1Cc1ccccc1
InChIInChI=1S/C14H15NO2.C14H19NO.C7H13NO/c16-13-14(6-7-14)8-11-9-17-12(15(11)13)10-4-2-1-3-5-10;16-10-13-8-14(6-7-14)11-15(13)9-12-4-2-1-3-5-12;9-4-6-3-7(1-2-7)5-8-6/h1-5,11-12H,6-9H2;1-5,13,16H,6-11H2;6,8-9H,1-5H2/t11-,12+;13-;6-/m000/s1
InChIKeyFTXDBTOXNFHBIU-BOBAAUFQSA-N
XLogP4.25
TPSA85.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.78
LogP ≤ 54.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (3R,7aS)-3-phenylspiro[1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6,1'-cyclopropane]-5-one;[(6S)-5-azaspiro[2.4]heptan-6-yl]methanol;[(6S)-5-benzyl-5-azaspiro[2.4]heptan-6-yl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,7aS)-3-phenylspiro[1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6,1'-cyclopropane]-5-one;[(6S)-5-azaspiro[2.4]heptan-6-yl]methanol;[(6S)-5-benzyl-5-azaspiro[2.4]heptan-6-yl]methanol?
The IUPAC name of (3R,7aS)-3-phenylspiro[1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6,1'-cyclopropane]-5-one;[(6S)-5-azaspiro[2.4]heptan-6-yl]methanol;[(6S)-5-benzyl-5-azaspiro[2.4]heptan-6-yl]methanol (CID 158140725) is (3R,7aS)-3-phenylspiro[1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6,1'-cyclopropane]-5-one;[(6S)-5-azaspiro[2.4]heptan-6-yl]methanol;[(6S)-5-benzyl-5-azaspiro[2.4]heptan-6-yl]methanol.
What is the SMILES notation for (3R,7aS)-3-phenylspiro[1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6,1'-cyclopropane]-5-one;[(6S)-5-azaspiro[2.4]heptan-6-yl]methanol;[(6S)-5-benzyl-5-azaspiro[2.4]heptan-6-yl]methanol?
The canonical SMILES for (3R,7aS)-3-phenylspiro[1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6,1'-cyclopropane]-5-one;[(6S)-5-azaspiro[2.4]heptan-6-yl]methanol;[(6S)-5-benzyl-5-azaspiro[2.4]heptan-6-yl]methanol is O=C1N2[C@H](CO[C@@H]2c2ccccc2)CC12CC2.OC[C@@H]1CC2(CC2)CN1.OC[C@@H]1CC2(CC2)CN1Cc1ccccc1.
What is the InChIKey of (3R,7aS)-3-phenylspiro[1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6,1'-cyclopropane]-5-one;[(6S)-5-azaspiro[2.4]heptan-6-yl]methanol;[(6S)-5-benzyl-5-azaspiro[2.4]heptan-6-yl]methanol?
The InChIKey is FTXDBTOXNFHBIU-BOBAAUFQSA-N. The full InChI is InChI=1S/C14H15NO2.C14H19NO.C7H13NO/c16-13-14(6-7-14)8-11-9-17-12(15(11)13)10-4-2-1-3-5-10;16-10-13-8-14(6-7-14)11-15(13)9-12-4-2-1-3-5-12;9-4-6-3-7(1-2-7)5-8-6/h1-5,11-12H,6-9H2;1-5,13,16H,6-11H2;6,8-9H,1-5H2/t11-,12+;13-;6-/m000/s1.
What are the key properties of (3R,7aS)-3-phenylspiro[1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6,1'-cyclopropane]-5-one;[(6S)-5-azaspiro[2.4]heptan-6-yl]methanol;[(6S)-5-benzyl-5-azaspiro[2.4]heptan-6-yl]methanol?
(3R,7aS)-3-phenylspiro[1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6,1'-cyclopropane]-5-one;[(6S)-5-azaspiro[2.4]heptan-6-yl]methanol;[(6S)-5-benzyl-5-azaspiro[2.4]heptan-6-yl]methanol has a molecular weight of 573.78 g/mol, XLogP of 4.25, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,7aS)-3-phenylspiro[1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-6,1'-cyclopropane]-5-one;[(6S)-5-azaspiro[2.4]heptan-6-yl]methanol;[(6S)-5-benzyl-5-azaspiro[2.4]heptan-6-yl]methanol is sourced from PubChem (CID 158140725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).