tert-butyl (7S,8aS)-8,8-dimethyl-6-oxo-7-phenoxy-3,4,7,8a-tetrahydro-2H-pyrrolo[1,2-a]pyrimidine-1-carboxylate

C20H28N2O4 — CID 25228364

IUPACtert-butyl (7S,8aS)-8,8-dimethyl-6-oxo-7-phenoxy-3,4,7,8a-tetrahydro-2H-pyrrolo[1,2-a]pyrimidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCN2C(=O)[C@@H](Oc3ccccc3)C(C)(C)[C@H]12
InChIInChI=1S/C20H28N2O4/c1-19(2,3)26-18(24)22-13-9-12-21-16(23)15(20(4,5)17(21)22)25-14-10-7-6-8-11-14/h6-8,10-11,15,17H,9,12-13H2,1-5H3/t15-,17+/m1/s1
InChIKeyNRWPSSRQWVOULO-WBVHZDCISA-N
MW360.45 g/mol
LogP3.27
Rot. Bonds2

About tert-butyl (7S,8aS)-8,8-dimethyl-6-oxo-7-phenoxy-3,4,7,8a-tetrahydro-2H-pyrrolo[1,2-a]pyrimidine-1-carboxylate

tert-butyl (7S,8aS)-8,8-dimethyl-6-oxo-7-phenoxy-3,4,7,8a-tetrahydro-2H-pyrrolo[1,2-a]pyrimidine-1-carboxylate (PubChem CID 25228364) has the molecular formula C20H28N2O4 and a molecular weight of 360.45 g/mol. Its IUPAC name is tert-butyl (7S,8aS)-8,8-dimethyl-6-oxo-7-phenoxy-3,4,7,8a-tetrahydro-2H-pyrrolo[1,2-a]pyrimidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (7S,8aS)-8,8-dimethyl-6-oxo-7-phenoxy-3,4,7,8a-tetrahydro-2H-pyrrolo[1,2-a]pyrimidine-1-carboxylate
PubChem CID25228364
Molecular FormulaC20H28N2O4
Molecular Weight360.45 g/mol
Exact Mass360.20
IUPAC Nametert-butyl (7S,8aS)-8,8-dimethyl-6-oxo-7-phenoxy-3,4,7,8a-tetrahydro-2H-pyrrolo[1,2-a]pyrimidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCN2C(=O)[C@@H](Oc3ccccc3)C(C)(C)[C@H]12
InChIInChI=1S/C20H28N2O4/c1-19(2,3)26-18(24)22-13-9-12-21-16(23)15(20(4,5)17(21)22)25-14-10-7-6-8-11-14/h6-8,10-11,15,17H,9,12-13H2,1-5H3/t15-,17+/m1/s1
InChIKeyNRWPSSRQWVOULO-WBVHZDCISA-N
XLogP3.27
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.45
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl (7S,8aS)-8,8-dimethyl-6-oxo-7-phenoxy-3,4,7,8a-tetrahydro-2H-pyrrolo[1,2-a]pyrimidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl (6S,7aR)-7,7-dimethyl-5-oxo-6-phenoxy-2,3,6,7a-tetrahydropyrrolo[1,2-a]imidazole-1-carboxylate
CID 102280725
tert-butyl 2-phenoxy-1,3-oxazolidine-3-carboxylate
CID 90383959
tert-butyl (2S)-2-phenylpyrrolidine-1-carboxylate
CID 10999368
tert-butyl (2S)-2-(diphenoxymethyl)pyrrolidine-1-carboxylate
CID 67148408
tert-butyl (2S,3R)-3-hydroxy-2-phenylpiperidine-1-carboxylate;tert-butyl (2R,3S)-3-hydroxy-2-phenylpiperidine-1-carboxylate
CID 167995330
tert-butyl 2,2-dimethyl-4-phenylpyrrolidine-1-carboxylate
CID 90383956
tert-butyl 2-[(4-phenoxyphenoxy)methyl]pyrrolidine-1-carboxylate
CID 69003420
4-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]benzoic acid
CID 86309421
2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]-2-phenylacetic acid
CID 58913468
tert-butyl 2-(phenoxymethyl)azetidine-1-carboxylate
CID 57454928
tert-butyl (2S)-2-[(4-phenoxyphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 70174711
tert-butyl (2R,4S)-2-(3-hydroxypropyl)-4-phenoxypyrrolidine-1-carboxylate
CID 59838259

Frequently Asked Questions

What is the IUPAC name of tert-butyl (7S,8aS)-8,8-dimethyl-6-oxo-7-phenoxy-3,4,7,8a-tetrahydro-2H-pyrrolo[1,2-a]pyrimidine-1-carboxylate?
The IUPAC name of tert-butyl (7S,8aS)-8,8-dimethyl-6-oxo-7-phenoxy-3,4,7,8a-tetrahydro-2H-pyrrolo[1,2-a]pyrimidine-1-carboxylate (CID 25228364) is tert-butyl (7S,8aS)-8,8-dimethyl-6-oxo-7-phenoxy-3,4,7,8a-tetrahydro-2H-pyrrolo[1,2-a]pyrimidine-1-carboxylate.
What is the SMILES notation for tert-butyl (7S,8aS)-8,8-dimethyl-6-oxo-7-phenoxy-3,4,7,8a-tetrahydro-2H-pyrrolo[1,2-a]pyrimidine-1-carboxylate?
The canonical SMILES for tert-butyl (7S,8aS)-8,8-dimethyl-6-oxo-7-phenoxy-3,4,7,8a-tetrahydro-2H-pyrrolo[1,2-a]pyrimidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCN2C(=O)[C@@H](Oc3ccccc3)C(C)(C)[C@H]12.
What is the InChIKey of tert-butyl (7S,8aS)-8,8-dimethyl-6-oxo-7-phenoxy-3,4,7,8a-tetrahydro-2H-pyrrolo[1,2-a]pyrimidine-1-carboxylate?
The InChIKey is NRWPSSRQWVOULO-WBVHZDCISA-N. The full InChI is InChI=1S/C20H28N2O4/c1-19(2,3)26-18(24)22-13-9-12-21-16(23)15(20(4,5)17(21)22)25-14-10-7-6-8-11-14/h6-8,10-11,15,17H,9,12-13H2,1-5H3/t15-,17+/m1/s1.
What are the key properties of tert-butyl (7S,8aS)-8,8-dimethyl-6-oxo-7-phenoxy-3,4,7,8a-tetrahydro-2H-pyrrolo[1,2-a]pyrimidine-1-carboxylate?
tert-butyl (7S,8aS)-8,8-dimethyl-6-oxo-7-phenoxy-3,4,7,8a-tetrahydro-2H-pyrrolo[1,2-a]pyrimidine-1-carboxylate has a molecular weight of 360.45 g/mol, XLogP of 3.27, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (7S,8aS)-8,8-dimethyl-6-oxo-7-phenoxy-3,4,7,8a-tetrahydro-2H-pyrrolo[1,2-a]pyrimidine-1-carboxylate is sourced from PubChem (CID 25228364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).