methyl (3S)-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate

C21H28N2O5 — CID 141158539

IUPACmethyl (3S)-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESCOC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C21H28N2O5/c1-21(2,3)28-20(26)22-11-7-10-16(22)18(24)23-13-15-9-6-5-8-14(15)12-17(23)19(25)27-4/h5-6,8-9,16-17H,7,10-13H2,1-4H3/t16-,17-/m0/s1
InChIKeyBOYBAGBVSDRUCK-IRXDYDNUSA-N
MW388.46 g/mol
LogP2.51
Rot. Bonds2

About methyl (3S)-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate

methyl (3S)-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate (PubChem CID 141158539) has the molecular formula C21H28N2O5 and a molecular weight of 388.46 g/mol. Its IUPAC name is methyl (3S)-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S)-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
PubChem CID141158539
Molecular FormulaC21H28N2O5
Molecular Weight388.46 g/mol
Exact Mass388.20
IUPAC Namemethyl (3S)-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESCOC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C21H28N2O5/c1-21(2,3)28-20(26)22-11-7-10-16(22)18(24)23-13-15-9-6-5-8-14(15)12-17(23)19(25)27-4/h5-6,8-9,16-17H,7,10-13H2,1-4H3/t16-,17-/m0/s1
InChIKeyBOYBAGBVSDRUCK-IRXDYDNUSA-N
XLogP2.51
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.46
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl (3S)-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate with MolForge

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Related Compounds

2-O-tert-butyl 3-O-methyl (3S)-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate
CID 15500146
tert-butyl 3-[2-(cyclopentylcarbamoyl)pyrrolidine-1-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 4908970
1-O-tert-butyl 2-O-methyl pyrrolidine-1,2-dicarboxylate;ethane
CID 143353751
tert-butyl (3R)-3-[(2S)-2-[(4-methoxyphenyl)carbamoyl]pyrrolidine-1-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 92508284
tert-butyl 3-[2-(furan-2-ylmethylcarbamoyl)pyrrolidine-1-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 4912343
benzyl 1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
CID 67890856
tert-butyl (3S)-3-(azepane-1-carbonyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 169157298
methyl (3S)-2-acetyl-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 101383894
tert-butyl (3S)-3-(methylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 18394404
1-O-tert-butyl 2-O-methyl (2S)-pyrrolidine-1,2-dicarboxylate;methane;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 144826606
methyl 2-[1-(4-methylbenzoyl)piperidine-3-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 78861318
methyl 1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]piperidine-4-carboxylate
CID 94014523

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The IUPAC name of methyl (3S)-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate (CID 141158539) is methyl (3S)-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate.
What is the SMILES notation for methyl (3S)-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The canonical SMILES for methyl (3S)-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate is COC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C.
What is the InChIKey of methyl (3S)-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The InChIKey is BOYBAGBVSDRUCK-IRXDYDNUSA-N. The full InChI is InChI=1S/C21H28N2O5/c1-21(2,3)28-20(26)22-11-7-10-16(22)18(24)23-13-15-9-6-5-8-14(15)12-17(23)19(25)27-4/h5-6,8-9,16-17H,7,10-13H2,1-4H3/t16-,17-/m0/s1.
What are the key properties of methyl (3S)-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?
methyl (3S)-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate has a molecular weight of 388.46 g/mol, XLogP of 2.51, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate is sourced from PubChem (CID 141158539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).