ethyl (4aR,6S,8aR)-6-[[(2S)-2-ethoxycarbonyl-4,4-difluoropyrrolidin-1-yl]methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylate

C20H32F2N2O4 — CID 59063626

IUPACethyl (4aR,6S,8aR)-6-[[(2S)-2-ethoxycarbonyl-4,4-difluoropyrrolidin-1-yl]methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylate
SMILESCCOC(=O)C1C[C@H]2C[C@@H](CN3CC(F)(F)C[C@H]3C(=O)OCC)CC[C@H]2CN1
InChIInChI=1S/C20H32F2N2O4/c1-3-27-18(25)16-8-15-7-13(5-6-14(15)10-23-16)11-24-12-20(21,22)9-17(24)19(26)28-4-2/h13-17,23H,3-12H2,1-2H3/t13-,14-,15+,16?,17-/m0/s1
InChIKeyAZNNFRBTUPHBIE-REOARJMMSA-N
MW402.48 g/mol
LogP2.22
Rot. Bonds6

About ethyl (4aR,6S,8aR)-6-[[(2S)-2-ethoxycarbonyl-4,4-difluoropyrrolidin-1-yl]methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylate

ethyl (4aR,6S,8aR)-6-[[(2S)-2-ethoxycarbonyl-4,4-difluoropyrrolidin-1-yl]methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylate (PubChem CID 59063626) has the molecular formula C20H32F2N2O4 and a molecular weight of 402.48 g/mol. Its IUPAC name is ethyl (4aR,6S,8aR)-6-[[(2S)-2-ethoxycarbonyl-4,4-difluoropyrrolidin-1-yl]methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl (4aR,6S,8aR)-6-[[(2S)-2-ethoxycarbonyl-4,4-difluoropyrrolidin-1-yl]methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylate
PubChem CID59063626
Molecular FormulaC20H32F2N2O4
Molecular Weight402.48 g/mol
Exact Mass402.23
IUPAC Nameethyl (4aR,6S,8aR)-6-[[(2S)-2-ethoxycarbonyl-4,4-difluoropyrrolidin-1-yl]methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylate
SMILESCCOC(=O)C1C[C@H]2C[C@@H](CN3CC(F)(F)C[C@H]3C(=O)OCC)CC[C@H]2CN1
InChIInChI=1S/C20H32F2N2O4/c1-3-27-18(25)16-8-15-7-13(5-6-14(15)10-23-16)11-24-12-20(21,22)9-17(24)19(26)28-4-2/h13-17,23H,3-12H2,1-2H3/t13-,14-,15+,16?,17-/m0/s1
InChIKeyAZNNFRBTUPHBIE-REOARJMMSA-N
XLogP2.22
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.48
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl (4aR,6S,8aR)-6-[[(2S)-2-ethoxycarbonyl-4,4-difluoropyrrolidin-1-yl]methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylate with MolForge

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Related Compounds

(3S,4aR,6S)-6-[[(2S)-2-carboxy-4,4-difluoropyrrolidin-1-yl]methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid
CID 162548477
(3-ethoxycarbonyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-6-yl)methylphosphonic acid
CID 14877989
ethyl (3S,4aR,6S,8aR)-6-[[(2S,4S)-4-(5-cyclopentyltetrazol-2-yl)-2-ethoxycarbonylpyrrolidin-1-yl]methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylate
CID 59985549
ethyl (3S,4aS,6S,8aR)-6-fluoro-6-[2-(2H-tetrazol-5-yl)ethyl]-2,3,4,4a,5,7,8,8a-octahydro-1H-isoquinoline-3-carboxylate
CID 162432852
ethyl 4-ethylpyrrolidine-2-carboxylate;hydrochloride
CID 42614259
2-O-tert-butyl 3-O-ethyl (6S,8aR)-6-[[(2S,4R)-2-ethoxycarbonyl-4-hydroxypyrrolidin-1-yl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2,3-dicarboxylate
CID 90869138
3-O-ethyl 2-O-methyl 6-[(4-bromo-2-ethoxycarbonylpyrrolidin-1-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2,3-dicarboxylate
CID 22294119
[(2R)-1-ethoxy-1-oxopropan-2-yl] (3S)-6-[2-(2H-tetrazol-5-yl)ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylate
CID 168971577
ethyl (2S,4S)-4-(2-cyclopropyl-2-oxoethyl)pyrrolidine-2-carboxylate
CID 59628502
1-O-tert-butyl 2-O-ethyl (2S)-4,4-difluoropyrrolidine-1,2-dicarboxylate
CID 91825949
ethyl 4-methylpyrrolidine-2-carboxylate;hydrochloride
CID 42614258
6-[[2-carboxy-4-(methanesulfonamido)pyrrolidin-1-yl]methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid
CID 22570647

Frequently Asked Questions

What is the IUPAC name of ethyl (4aR,6S,8aR)-6-[[(2S)-2-ethoxycarbonyl-4,4-difluoropyrrolidin-1-yl]methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylate?
The IUPAC name of ethyl (4aR,6S,8aR)-6-[[(2S)-2-ethoxycarbonyl-4,4-difluoropyrrolidin-1-yl]methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylate (CID 59063626) is ethyl (4aR,6S,8aR)-6-[[(2S)-2-ethoxycarbonyl-4,4-difluoropyrrolidin-1-yl]methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylate.
What is the SMILES notation for ethyl (4aR,6S,8aR)-6-[[(2S)-2-ethoxycarbonyl-4,4-difluoropyrrolidin-1-yl]methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylate?
The canonical SMILES for ethyl (4aR,6S,8aR)-6-[[(2S)-2-ethoxycarbonyl-4,4-difluoropyrrolidin-1-yl]methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylate is CCOC(=O)C1C[C@H]2C[C@@H](CN3CC(F)(F)C[C@H]3C(=O)OCC)CC[C@H]2CN1.
What is the InChIKey of ethyl (4aR,6S,8aR)-6-[[(2S)-2-ethoxycarbonyl-4,4-difluoropyrrolidin-1-yl]methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylate?
The InChIKey is AZNNFRBTUPHBIE-REOARJMMSA-N. The full InChI is InChI=1S/C20H32F2N2O4/c1-3-27-18(25)16-8-15-7-13(5-6-14(15)10-23-16)11-24-12-20(21,22)9-17(24)19(26)28-4-2/h13-17,23H,3-12H2,1-2H3/t13-,14-,15+,16?,17-/m0/s1.
What are the key properties of ethyl (4aR,6S,8aR)-6-[[(2S)-2-ethoxycarbonyl-4,4-difluoropyrrolidin-1-yl]methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylate?
ethyl (4aR,6S,8aR)-6-[[(2S)-2-ethoxycarbonyl-4,4-difluoropyrrolidin-1-yl]methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylate has a molecular weight of 402.48 g/mol, XLogP of 2.22, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4aR,6S,8aR)-6-[[(2S)-2-ethoxycarbonyl-4,4-difluoropyrrolidin-1-yl]methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylate is sourced from PubChem (CID 59063626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).