tert-butyl (3aR,6S,6aS)-6-phenoxy-2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrole-4-carboxylate

C17H24N2O3 — CID 67891438

IUPACtert-butyl (3aR,6S,6aS)-6-phenoxy-2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrole-4-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](Oc2ccccc2)[C@H]2NCC[C@H]21
InChIInChI=1S/C17H24N2O3/c1-17(2,3)22-16(20)19-11-14(15-13(19)9-10-18-15)21-12-7-5-4-6-8-12/h4-8,13-15,18H,9-11H2,1-3H3/t13-,14+,15+/m1/s1
InChIKeyDZLWRVBPQMRBSH-ILXRZTDVSA-N
MW304.39 g/mol
LogP2.42
Rot. Bonds2

About tert-butyl (3aR,6S,6aS)-6-phenoxy-2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrole-4-carboxylate

tert-butyl (3aR,6S,6aS)-6-phenoxy-2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrole-4-carboxylate (PubChem CID 67891438) has the molecular formula C17H24N2O3 and a molecular weight of 304.39 g/mol. Its IUPAC name is tert-butyl (3aR,6S,6aS)-6-phenoxy-2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrole-4-carboxylate.

Molecular Properties

Compound Nametert-butyl (3aR,6S,6aS)-6-phenoxy-2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrole-4-carboxylate
PubChem CID67891438
Molecular FormulaC17H24N2O3
Molecular Weight304.39 g/mol
Exact Mass304.18
IUPAC Nametert-butyl (3aR,6S,6aS)-6-phenoxy-2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrole-4-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](Oc2ccccc2)[C@H]2NCC[C@H]21
InChIInChI=1S/C17H24N2O3/c1-17(2,3)22-16(20)19-11-14(15-13(19)9-10-18-15)21-12-7-5-4-6-8-12/h4-8,13-15,18H,9-11H2,1-3H3/t13-,14+,15+/m1/s1
InChIKeyDZLWRVBPQMRBSH-ILXRZTDVSA-N
XLogP2.42
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl (3aR,6S,6aS)-6-phenoxy-2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrole-4-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 6-(3,4-difluorophenoxy)-2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrole-4-carboxylate
CID 67606456
tert-butyl (1S,5S)-2,6-diazabicyclo[3.2.0]heptane-6-carboxylate
CID 97290175
tert-butyl 1-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-6-phenoxy-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate
CID 67609028
tert-butyl 2-phenoxy-1,3-oxazolidine-3-carboxylate
CID 90383959
tert-butyl 2-(phenoxymethyl)azetidine-1-carboxylate
CID 57454928
tert-butyl (2R,4S)-4-hydroxy-2-(phenoxymethyl)pyrrolidine-1-carboxylate
CID 70266467
tert-butyl (1S,6S)-2,7-diazabicyclo[4.2.0]octane-7-carboxylate
CID 97110879
1-O-tert-butyl 2-O-methyl (2R,4S)-4-phenoxypyrrolidine-1,2-dicarboxylate
CID 10639494
tert-butyl (2S)-2-phenylaziridine-1-carboxylate
CID 11769967
tert-butyl (2S)-2-(diphenoxymethyl)pyrrolidine-1-carboxylate
CID 67148408
tert-butyl 3-hydroxy-4-(4-phenoxyphenoxy)piperidine-1-carboxylate;ethanol
CID 139830630
2-O-benzyl 1-O-tert-butyl (2S)-4-phenoxypyrrolidine-1,2-dicarboxylate
CID 91327713

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3aR,6S,6aS)-6-phenoxy-2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrole-4-carboxylate?
The IUPAC name of tert-butyl (3aR,6S,6aS)-6-phenoxy-2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrole-4-carboxylate (CID 67891438) is tert-butyl (3aR,6S,6aS)-6-phenoxy-2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrole-4-carboxylate.
What is the SMILES notation for tert-butyl (3aR,6S,6aS)-6-phenoxy-2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrole-4-carboxylate?
The canonical SMILES for tert-butyl (3aR,6S,6aS)-6-phenoxy-2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrole-4-carboxylate is CC(C)(C)OC(=O)N1C[C@H](Oc2ccccc2)[C@H]2NCC[C@H]21.
What is the InChIKey of tert-butyl (3aR,6S,6aS)-6-phenoxy-2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrole-4-carboxylate?
The InChIKey is DZLWRVBPQMRBSH-ILXRZTDVSA-N. The full InChI is InChI=1S/C17H24N2O3/c1-17(2,3)22-16(20)19-11-14(15-13(19)9-10-18-15)21-12-7-5-4-6-8-12/h4-8,13-15,18H,9-11H2,1-3H3/t13-,14+,15+/m1/s1.
What are the key properties of tert-butyl (3aR,6S,6aS)-6-phenoxy-2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrole-4-carboxylate?
tert-butyl (3aR,6S,6aS)-6-phenoxy-2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrole-4-carboxylate has a molecular weight of 304.39 g/mol, XLogP of 2.42, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3aR,6S,6aS)-6-phenoxy-2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrole-4-carboxylate is sourced from PubChem (CID 67891438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).