(2S,4R)-4-(isoquinolin-6-ylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid

C19H23N3O4 — CID 59226232

IUPAC(2S,4R)-4-(isoquinolin-6-ylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C[C@H](Nc2ccc3cnccc3c2)C[C@H]1C(=O)O
InChIInChI=1S/C19H23N3O4/c1-19(2,3)26-18(25)22-11-15(9-16(22)17(23)24)21-14-5-4-13-10-20-7-6-12(13)8-14/h4-8,10,15-16,21H,9,11H2,1-3H3,(H,23,24)/t15-,16+/m1/s1
InChIKeyZREOIDRYLUXYRO-CVEARBPZSA-N
MW357.41 g/mol
LogP3.11
Rot. Bonds3

About (2S,4R)-4-(isoquinolin-6-ylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid

(2S,4R)-4-(isoquinolin-6-ylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid (PubChem CID 59226232) has the molecular formula C19H23N3O4 and a molecular weight of 357.41 g/mol. Its IUPAC name is (2S,4R)-4-(isoquinolin-6-ylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-4-(isoquinolin-6-ylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
PubChem CID59226232
Molecular FormulaC19H23N3O4
Molecular Weight357.41 g/mol
Exact Mass357.17
IUPAC Name(2S,4R)-4-(isoquinolin-6-ylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C[C@H](Nc2ccc3cnccc3c2)C[C@H]1C(=O)O
InChIInChI=1S/C19H23N3O4/c1-19(2,3)26-18(25)22-11-15(9-16(22)17(23)24)21-14-5-4-13-10-20-7-6-12(13)8-14/h4-8,10,15-16,21H,9,11H2,1-3H3,(H,23,24)/t15-,16+/m1/s1
InChIKeyZREOIDRYLUXYRO-CVEARBPZSA-N
XLogP3.11
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S,4R)-4-(isoquinolin-6-ylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid with MolForge

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Related Compounds

(4R)-4-anilino-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 70952551
(2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(pyrazin-2-ylamino)pyrrolidine-2-carboxylic acid
CID 155757076
(2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-pyridin-3-yloxypyrrolidine-2-carboxylic acid
CID 24902608
tert-butyl 4-anilino-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate
CID 22029162
4-(3-acetamidophenoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 53411413
(2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-pyrimidin-4-yloxypyrrolidine-2-carboxylic acid
CID 24902616
(2S)-1-tert-butoxycarbonylaziridine-2-carboxylic acid;lithium salt
CID 156758166
(2R)-4-[[4-[[2-(5-chloro-2-fluorophenyl)-5-methoxypyrimidin-4-yl]amino]pyridine-3-carbonyl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 58770437
N-(azetidin-3-yl)isoquinolin-6-amine;hydrochloride
CID 68592235
1-O-tert-butyl 2-O-methyl 4-[(4-chloropyrimidin-2-yl)amino]pyrrolidine-1,2-dicarboxylate
CID 170611500
(2R,4S)-4-[(3-fluorophenyl)methylamino]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 91040084
1-O-tert-butyl 2-O-methyl (2S,4S)-4-[[6-bromo-4-(methoxymethyl)-2-pyridinyl]amino]pyrrolidine-1,2-dicarboxylate
CID 169121342

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-(isoquinolin-6-ylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-4-(isoquinolin-6-ylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid (CID 59226232) is (2S,4R)-4-(isoquinolin-6-ylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-4-(isoquinolin-6-ylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-4-(isoquinolin-6-ylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid is CC(C)(C)OC(=O)N1C[C@H](Nc2ccc3cnccc3c2)C[C@H]1C(=O)O.
What is the InChIKey of (2S,4R)-4-(isoquinolin-6-ylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The InChIKey is ZREOIDRYLUXYRO-CVEARBPZSA-N. The full InChI is InChI=1S/C19H23N3O4/c1-19(2,3)26-18(25)22-11-15(9-16(22)17(23)24)21-14-5-4-13-10-20-7-6-12(13)8-14/h4-8,10,15-16,21H,9,11H2,1-3H3,(H,23,24)/t15-,16+/m1/s1.
What are the key properties of (2S,4R)-4-(isoquinolin-6-ylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
(2S,4R)-4-(isoquinolin-6-ylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 357.41 g/mol, XLogP of 3.11, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-(isoquinolin-6-ylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 59226232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).