tert-butyl (3aR,7aS)-4-oxo-5-[4-(2,2,2-trifluoroethoxy)phenyl]-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-2-carboxylate

C20H25F3N2O4 — CID 71008504

IUPACtert-butyl (3aR,7aS)-4-oxo-5-[4-(2,2,2-trifluoroethoxy)phenyl]-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H]2CCN(c3ccc(OCC(F)(F)F)cc3)C(=O)[C@H]2C1
InChIInChI=1S/C20H25F3N2O4/c1-19(2,3)29-18(27)24-10-13-8-9-25(17(26)16(13)11-24)14-4-6-15(7-5-14)28-12-20(21,22)23/h4-7,13,16H,8-12H2,1-3H3/t13-,16+/m1/s1
InChIKeyNYMDZLNOQPHCMN-CJNGLKHVSA-N
MW414.42 g/mol
LogP3.85
Rot. Bonds3

About tert-butyl (3aR,7aS)-4-oxo-5-[4-(2,2,2-trifluoroethoxy)phenyl]-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-2-carboxylate

tert-butyl (3aR,7aS)-4-oxo-5-[4-(2,2,2-trifluoroethoxy)phenyl]-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-2-carboxylate (PubChem CID 71008504) has the molecular formula C20H25F3N2O4 and a molecular weight of 414.42 g/mol. Its IUPAC name is tert-butyl (3aR,7aS)-4-oxo-5-[4-(2,2,2-trifluoroethoxy)phenyl]-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (3aR,7aS)-4-oxo-5-[4-(2,2,2-trifluoroethoxy)phenyl]-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-2-carboxylate
PubChem CID71008504
Molecular FormulaC20H25F3N2O4
Molecular Weight414.42 g/mol
Exact Mass414.18
IUPAC Nametert-butyl (3aR,7aS)-4-oxo-5-[4-(2,2,2-trifluoroethoxy)phenyl]-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H]2CCN(c3ccc(OCC(F)(F)F)cc3)C(=O)[C@H]2C1
InChIInChI=1S/C20H25F3N2O4/c1-19(2,3)29-18(27)24-10-13-8-9-25(17(26)16(13)11-24)14-4-6-15(7-5-14)28-12-20(21,22)23/h4-7,13,16H,8-12H2,1-3H3/t13-,16+/m1/s1
InChIKeyNYMDZLNOQPHCMN-CJNGLKHVSA-N
XLogP3.85
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.42
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl (3aR,7aS)-4-oxo-5-[4-(2,2,2-trifluoroethoxy)phenyl]-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-2-carboxylate with MolForge

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Related Compounds

4-[(2,6-Dimethylmorpholin-4-yl)carbonyl]-1-(4-ethoxyphenyl)pyrrolidin-2-one
CID 6457883
1-(4-Methoxyphenyl)-4-(morpholin-4-ylcarbonyl)pyrrolidin-2-one
CID 6458630
Ethyl 1-[2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]piperidine-4-carboxylate
CID 2858493
2-(4-Ethoxyphenyl)-3a,4,7,7a-tetrahydro-1H-isoindole-1,3(2H)-dione
CID 2853944
N-(2,4-difluorophenyl)[1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]carboxamide
CID 647182
Ethyl 1-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylate
CID 2897810
2-[2-[4-(4-Methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 2999161
8-Methyl-4-[4-(pentyloxy)phenyl]-4,8-diazatricyclo[5.2.2.0~2,6~]undec-10-ene-3,5,9-trione
CID 9549091
1-(4-Methoxyphenyl)-4-(3-methylpiperidine-1-carbonyl)pyrrolidin-2-one
CID 6461171
1-(4-Ethoxyphenyl)-4-(piperidin-1-ylcarbonyl)pyrrolidin-2-one
CID 6494501
Ethyl 4-[(4-ethoxyphenyl)carbamoyl]piperidine-1-carboxylate
CID 5309932
(3aR,7aS)-2-(2-hydroxyphenyl)-5-[4-(2,2,2-trifluoroethoxy)phenyl]-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
CID 71008614

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3aR,7aS)-4-oxo-5-[4-(2,2,2-trifluoroethoxy)phenyl]-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-2-carboxylate?
The IUPAC name of tert-butyl (3aR,7aS)-4-oxo-5-[4-(2,2,2-trifluoroethoxy)phenyl]-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-2-carboxylate (CID 71008504) is tert-butyl (3aR,7aS)-4-oxo-5-[4-(2,2,2-trifluoroethoxy)phenyl]-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-2-carboxylate.
What is the SMILES notation for tert-butyl (3aR,7aS)-4-oxo-5-[4-(2,2,2-trifluoroethoxy)phenyl]-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-2-carboxylate?
The canonical SMILES for tert-butyl (3aR,7aS)-4-oxo-5-[4-(2,2,2-trifluoroethoxy)phenyl]-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-2-carboxylate is CC(C)(C)OC(=O)N1C[C@H]2CCN(c3ccc(OCC(F)(F)F)cc3)C(=O)[C@H]2C1.
What is the InChIKey of tert-butyl (3aR,7aS)-4-oxo-5-[4-(2,2,2-trifluoroethoxy)phenyl]-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-2-carboxylate?
The InChIKey is NYMDZLNOQPHCMN-CJNGLKHVSA-N. The full InChI is InChI=1S/C20H25F3N2O4/c1-19(2,3)29-18(27)24-10-13-8-9-25(17(26)16(13)11-24)14-4-6-15(7-5-14)28-12-20(21,22)23/h4-7,13,16H,8-12H2,1-3H3/t13-,16+/m1/s1.
What are the key properties of tert-butyl (3aR,7aS)-4-oxo-5-[4-(2,2,2-trifluoroethoxy)phenyl]-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-2-carboxylate?
tert-butyl (3aR,7aS)-4-oxo-5-[4-(2,2,2-trifluoroethoxy)phenyl]-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-2-carboxylate has a molecular weight of 414.42 g/mol, XLogP of 3.85, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3aR,7aS)-4-oxo-5-[4-(2,2,2-trifluoroethoxy)phenyl]-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-2-carboxylate is sourced from PubChem (CID 71008504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).