(3R)-2-methyl-1-[(2R,5S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenylpyrrolidin-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

C26H32N2O4 — CID 67874138

IUPAC(3R)-2-methyl-1-[(2R,5S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenylpyrrolidin-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESCN1C([C@H]2CC[C@@H](c3ccccc3)N2C(=O)OC(C)(C)C)c2ccccc2C[C@@H]1C(=O)O
InChIInChI=1S/C26H32N2O4/c1-26(2,3)32-25(31)28-20(17-10-6-5-7-11-17)14-15-21(28)23-19-13-9-8-12-18(19)16-22(24(29)30)27(23)4/h5-13,20-23H,14-16H2,1-4H3,(H,29,30)/t20-,21+,22+,23?/m0/s1
InChIKeyAXOLEUXHWVAKKF-PZKXETHGSA-N
MW436.55 g/mol
LogP4.81
Rot. Bonds3

About (3R)-2-methyl-1-[(2R,5S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenylpyrrolidin-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

(3R)-2-methyl-1-[(2R,5S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenylpyrrolidin-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 67874138) has the molecular formula C26H32N2O4 and a molecular weight of 436.55 g/mol. Its IUPAC name is (3R)-2-methyl-1-[(2R,5S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenylpyrrolidin-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-2-methyl-1-[(2R,5S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenylpyrrolidin-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
PubChem CID67874138
Molecular FormulaC26H32N2O4
Molecular Weight436.55 g/mol
Exact Mass436.24
IUPAC Name(3R)-2-methyl-1-[(2R,5S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenylpyrrolidin-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESCN1C([C@H]2CC[C@@H](c3ccccc3)N2C(=O)OC(C)(C)C)c2ccccc2C[C@@H]1C(=O)O
InChIInChI=1S/C26H32N2O4/c1-26(2,3)32-25(31)28-20(17-10-6-5-7-11-17)14-15-21(28)23-19-13-9-8-12-18(19)16-22(24(29)30)27(23)4/h5-13,20-23H,14-16H2,1-4H3,(H,29,30)/t20-,21+,22+,23?/m0/s1
InChIKeyAXOLEUXHWVAKKF-PZKXETHGSA-N
XLogP4.81
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.55
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3R)-2-methyl-1-[(2R,5S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenylpyrrolidin-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid with MolForge

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Related Compounds

tert-butyl (1aS,6aR)-6,6a-dihydro-1aH-indeno[1,2-b]azirine-1-carboxylate
CID 89059424
1-O-tert-butyl 2-O-methyl (2R,5S)-5-phenylpyrrolidine-1,2-dicarboxylate
CID 54216413
tert-butyl 2-[methoxy(methyl)carbamoyl]-5-phenylpyrrolidine-1-carboxylate
CID 87452303
tert-butyl (2R,3R)-2,3-diphenylaziridine-1-carboxylate
CID 101106252
tert-butyl 2-(methanesulfonamido)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridine-1-carboxylate
CID 150525384
2-[(3R)-2-[(2R,5S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenylpyrrolidine-2-carbonyl]-3,4-dihydro-1H-isoquinolin-3-yl]acetic acid
CID 67874429
tert-butyl (4S)-2-oxo-4-phenylazetidine-1-carboxylate
CID 42598467
tert-butyl 2-hydroxy-2,3a,4,8b-tetrahydro-1H-indeno[2,1-b]pyrrole-3-carboxylate
CID 156508831
(2S,5R)-5-(3,4-difluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 150519023
tert-butyl (2R)-2-phenyl-3,3a,4,5,6,7,8,8a-octahydro-2H-pyrrolo[3,2-b]azepine-1-carboxylate
CID 175662744
tert-butyl (2S)-2-phenylaziridine-1-carboxylate
CID 11769967
tert-butyl (2S)-2-phenylpyrrolidine-1-carboxylate
CID 10999368

Frequently Asked Questions

What is the IUPAC name of (3R)-2-methyl-1-[(2R,5S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenylpyrrolidin-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The IUPAC name of (3R)-2-methyl-1-[(2R,5S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenylpyrrolidin-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 67874138) is (3R)-2-methyl-1-[(2R,5S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenylpyrrolidin-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.
What is the SMILES notation for (3R)-2-methyl-1-[(2R,5S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenylpyrrolidin-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The canonical SMILES for (3R)-2-methyl-1-[(2R,5S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenylpyrrolidin-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is CN1C([C@H]2CC[C@@H](c3ccccc3)N2C(=O)OC(C)(C)C)c2ccccc2C[C@@H]1C(=O)O.
What is the InChIKey of (3R)-2-methyl-1-[(2R,5S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenylpyrrolidin-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The InChIKey is AXOLEUXHWVAKKF-PZKXETHGSA-N. The full InChI is InChI=1S/C26H32N2O4/c1-26(2,3)32-25(31)28-20(17-10-6-5-7-11-17)14-15-21(28)23-19-13-9-8-12-18(19)16-22(24(29)30)27(23)4/h5-13,20-23H,14-16H2,1-4H3,(H,29,30)/t20-,21+,22+,23?/m0/s1.
What are the key properties of (3R)-2-methyl-1-[(2R,5S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenylpyrrolidin-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
(3R)-2-methyl-1-[(2R,5S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenylpyrrolidin-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 436.55 g/mol, XLogP of 4.81, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2-methyl-1-[(2R,5S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenylpyrrolidin-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 67874138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).