(2S,4S)-4-(3,4-dihydro-1H-isoquinoline-2-carbonyloxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid

C20H26N2O6 — CID 67276779

IUPAC(2S,4S)-4-(3,4-dihydro-1H-isoquinoline-2-carbonyloxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C[C@@H](OC(=O)N2CCc3ccccc3C2)C[C@H]1C(=O)O
InChIInChI=1S/C20H26N2O6/c1-20(2,3)28-19(26)22-12-15(10-16(22)17(23)24)27-18(25)21-9-8-13-6-4-5-7-14(13)11-21/h4-7,15-16H,8-12H2,1-3H3,(H,23,24)/t15-,16-/m0/s1
InChIKeyRMUHBFSQSBDRKC-HOTGVXAUSA-N
MW390.44 g/mol
LogP2.64
Rot. Bonds2

About (2S,4S)-4-(3,4-dihydro-1H-isoquinoline-2-carbonyloxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid

(2S,4S)-4-(3,4-dihydro-1H-isoquinoline-2-carbonyloxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid (PubChem CID 67276779) has the molecular formula C20H26N2O6 and a molecular weight of 390.44 g/mol. Its IUPAC name is (2S,4S)-4-(3,4-dihydro-1H-isoquinoline-2-carbonyloxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-4-(3,4-dihydro-1H-isoquinoline-2-carbonyloxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
PubChem CID67276779
Molecular FormulaC20H26N2O6
Molecular Weight390.44 g/mol
Exact Mass390.18
IUPAC Name(2S,4S)-4-(3,4-dihydro-1H-isoquinoline-2-carbonyloxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C[C@@H](OC(=O)N2CCc3ccccc3C2)C[C@H]1C(=O)O
InChIInChI=1S/C20H26N2O6/c1-20(2,3)28-19(26)22-12-15(10-16(22)17(23)24)27-18(25)21-9-8-13-6-4-5-7-14(13)11-21/h4-7,15-16H,8-12H2,1-3H3,(H,23,24)/t15-,16-/m0/s1
InChIKeyRMUHBFSQSBDRKC-HOTGVXAUSA-N
XLogP2.64
TPSA96.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,4R)-4-[5-(dimethylamino)-1,3-dihydroisoindole-2-carbonyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 67544601
(2S,4R)-4-benzoyloxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 14213923
1-O-tert-butyl 2-O-methyl (2S,4R)-4-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxypyrrolidine-1,2-dicarboxylate
CID 58001536
(2S,4S)-4-(2-tert-butylphenoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 56831458
(2S,4S)-4-(2,4-dichloronaphthalen-1-yl)oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 56831323
1-[(2-methylpropan-2-yl)oxycarbonyl]-4-naphthalen-1-yloxypyrrolidine-2-carboxylic acid
CID 53411329
(2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-pyrimidin-2-yloxypyrrolidine-2-carboxylic acid
CID 24902615
1-O-tert-butyl 2-O-methyl (2S,4R)-4-(5-methoxy-1,3-dihydroisoindole-2-carbonyl)oxypyrrolidine-1,2-dicarboxylate
CID 59319324
(2R,4S)-4-[tert-butyl(diphenyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 169225341
ethane;(2S,4S)-4-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 171535084
(2S,4S)-4-(2-butan-2-ylphenoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 56831462
(2R,4R)-4-(4-fluorophenoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 98006168

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-(3,4-dihydro-1H-isoquinoline-2-carbonyloxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S)-4-(3,4-dihydro-1H-isoquinoline-2-carbonyloxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid (CID 67276779) is (2S,4S)-4-(3,4-dihydro-1H-isoquinoline-2-carbonyloxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S)-4-(3,4-dihydro-1H-isoquinoline-2-carbonyloxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S)-4-(3,4-dihydro-1H-isoquinoline-2-carbonyloxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid is CC(C)(C)OC(=O)N1C[C@@H](OC(=O)N2CCc3ccccc3C2)C[C@H]1C(=O)O.
What is the InChIKey of (2S,4S)-4-(3,4-dihydro-1H-isoquinoline-2-carbonyloxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The InChIKey is RMUHBFSQSBDRKC-HOTGVXAUSA-N. The full InChI is InChI=1S/C20H26N2O6/c1-20(2,3)28-19(26)22-12-15(10-16(22)17(23)24)27-18(25)21-9-8-13-6-4-5-7-14(13)11-21/h4-7,15-16H,8-12H2,1-3H3,(H,23,24)/t15-,16-/m0/s1.
What are the key properties of (2S,4S)-4-(3,4-dihydro-1H-isoquinoline-2-carbonyloxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
(2S,4S)-4-(3,4-dihydro-1H-isoquinoline-2-carbonyloxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 390.44 g/mol, XLogP of 2.64, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-(3,4-dihydro-1H-isoquinoline-2-carbonyloxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 67276779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).