tert-butyl (2S,4R)-4-(7-chloroquinolin-4-yl)oxy-2-[[(1R,2R)-1-ethoxycarbonyl-2-methylcyclopropyl]carbamoyl]pyrrolidine-1-carboxylate

C26H32ClN3O6 — CID 129082532

IUPACtert-butyl (2S,4R)-4-(7-chloroquinolin-4-yl)oxy-2-[[(1R,2R)-1-ethoxycarbonyl-2-methylcyclopropyl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCCOC(=O)[C@@]1(NC(=O)[C@@H]2C[C@@H](Oc3ccnc4cc(Cl)ccc34)CN2C(=O)OC(C)(C)C)C[C@H]1C
InChIInChI=1S/C26H32ClN3O6/c1-6-34-23(32)26(13-15(26)2)29-22(31)20-12-17(14-30(20)24(33)36-25(3,4)5)35-21-9-10-28-19-11-16(27)7-8-18(19)21/h7-11,15,17,20H,6,12-14H2,1-5H3,(H,29,31)/t15-,17-,20+,26-/m1/s1
InChIKeyIYLOWKMJDVUHKN-SRYOGQSBSA-N
MW518.01 g/mol
LogP4.10
Rot. Bonds6

About tert-butyl (2S,4R)-4-(7-chloroquinolin-4-yl)oxy-2-[[(1R,2R)-1-ethoxycarbonyl-2-methylcyclopropyl]carbamoyl]pyrrolidine-1-carboxylate

tert-butyl (2S,4R)-4-(7-chloroquinolin-4-yl)oxy-2-[[(1R,2R)-1-ethoxycarbonyl-2-methylcyclopropyl]carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 129082532) has the molecular formula C26H32ClN3O6 and a molecular weight of 518.01 g/mol. Its IUPAC name is tert-butyl (2S,4R)-4-(7-chloroquinolin-4-yl)oxy-2-[[(1R,2R)-1-ethoxycarbonyl-2-methylcyclopropyl]carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4R)-4-(7-chloroquinolin-4-yl)oxy-2-[[(1R,2R)-1-ethoxycarbonyl-2-methylcyclopropyl]carbamoyl]pyrrolidine-1-carboxylate
PubChem CID129082532
Molecular FormulaC26H32ClN3O6
Molecular Weight518.01 g/mol
Exact Mass517.20
IUPAC Nametert-butyl (2S,4R)-4-(7-chloroquinolin-4-yl)oxy-2-[[(1R,2R)-1-ethoxycarbonyl-2-methylcyclopropyl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCCOC(=O)[C@@]1(NC(=O)[C@@H]2C[C@@H](Oc3ccnc4cc(Cl)ccc34)CN2C(=O)OC(C)(C)C)C[C@H]1C
InChIInChI=1S/C26H32ClN3O6/c1-6-34-23(32)26(13-15(26)2)29-22(31)20-12-17(14-30(20)24(33)36-25(3,4)5)35-21-9-10-28-19-11-16(27)7-8-18(19)21/h7-11,15,17,20H,6,12-14H2,1-5H3,(H,29,31)/t15-,17-,20+,26-/m1/s1
InChIKeyIYLOWKMJDVUHKN-SRYOGQSBSA-N
XLogP4.10
TPSA107.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.01
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl (2S,4R)-4-(7-chloroquinolin-4-yl)oxy-2-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]pyrrolidine-1-carboxylate
CID 59997122
tert-butyl (2S)-4-(7-chloroquinolin-4-yl)oxy-2-[[(1S,2R)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]pyrrolidine-1-carboxylate
CID 58683482
tert-butyl (2S,4R)-2-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-4-(7-methoxyquinolin-4-yl)oxypyrrolidine-1-carboxylate;molecular hydrogen
CID 142833799
prop-1-en-2-yl (2S,4R)-4-(7-chloroquinolin-4-yl)oxy-2-[[(1S,2R)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]pyrrolidine-1-carboxylate
CID 67561619
tert-butyl (4R)-2-[[(1R,2R)-1-ethoxycarbonyl-2-methylcyclopropyl]carbamoyl]-4-[7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-1-carboxylate
CID 146752702
sodium 4-[(3R,5S)-5-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-7-methoxyquinoline-2-carboxylate
CID 59997154
tert-butyl (3S)-3-[(2S,4R)-2-[[(1R,2S)-1-(2-cyclobutylsulfonylacetyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxyquinolin-4-yl)oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;tert-butyl (2S,4R)-2-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-4-(7-methoxyquinolin-4-yl)oxypyrrolidine-1-carboxylate;trans-(1R,2S)-1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]butanoyl]-4-(7-methoxyquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid;trans-ethyl (1R,2S)-1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]butanoyl]-4-(7-methoxyquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate
CID 159685625
tert-butyl (2S)-2-[[(1R,2R)-2-but-3-enyl-1-methylcyclopropyl]carbamoyl]-4-quinolin-4-yloxypyrrolidine-1-carboxylate
CID 59084480
tert-butyl (2S,4R)-2-[[(1R,2S)-1-acetyl-2-ethenylcyclopropyl]carbamoyl]-4-[2-(2-amino-1,3-thiazol-4-yl)-7-methylquinolin-4-yl]oxypyrrolidine-1-carboxylate
CID 58680694
(1R)-2-ethyl-1-[[(2S,4R)-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid
CID 59907519
(2S)-2-amino-3,3-dimethylbutanoic acid;cyclopentyl carbonochloridate;(2S)-2-(2-cyclopentyloxy-2-oxoethyl)-3,3-dimethylbutanoic acid;trans-(1R,2S)-1-[[(2S,4R)-4-(7-chloroquinolin-4-yl)oxy-1-[(2S)-2-(2-cyclopentyloxy-2-oxoethyl)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid;trans-ethyl (1R,2S)-1-[[(2S,4R)-4-(7-chloroquinolin-4-yl)oxy-1-[(2S)-2-(2-cyclopentyloxy-2-oxoethyl)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate;trans-ethyl (1R,2S)-1-[[(2S,4R)-4-(7-chloroquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate;dihydrochloride
CID 160681242
(2R,4R)-4-(4-chloro-2-ethylphenoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 98006922

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4R)-4-(7-chloroquinolin-4-yl)oxy-2-[[(1R,2R)-1-ethoxycarbonyl-2-methylcyclopropyl]carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4R)-4-(7-chloroquinolin-4-yl)oxy-2-[[(1R,2R)-1-ethoxycarbonyl-2-methylcyclopropyl]carbamoyl]pyrrolidine-1-carboxylate (CID 129082532) is tert-butyl (2S,4R)-4-(7-chloroquinolin-4-yl)oxy-2-[[(1R,2R)-1-ethoxycarbonyl-2-methylcyclopropyl]carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4R)-4-(7-chloroquinolin-4-yl)oxy-2-[[(1R,2R)-1-ethoxycarbonyl-2-methylcyclopropyl]carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4R)-4-(7-chloroquinolin-4-yl)oxy-2-[[(1R,2R)-1-ethoxycarbonyl-2-methylcyclopropyl]carbamoyl]pyrrolidine-1-carboxylate is CCOC(=O)[C@@]1(NC(=O)[C@@H]2C[C@@H](Oc3ccnc4cc(Cl)ccc34)CN2C(=O)OC(C)(C)C)C[C@H]1C.
What is the InChIKey of tert-butyl (2S,4R)-4-(7-chloroquinolin-4-yl)oxy-2-[[(1R,2R)-1-ethoxycarbonyl-2-methylcyclopropyl]carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is IYLOWKMJDVUHKN-SRYOGQSBSA-N. The full InChI is InChI=1S/C26H32ClN3O6/c1-6-34-23(32)26(13-15(26)2)29-22(31)20-12-17(14-30(20)24(33)36-25(3,4)5)35-21-9-10-28-19-11-16(27)7-8-18(19)21/h7-11,15,17,20H,6,12-14H2,1-5H3,(H,29,31)/t15-,17-,20+,26-/m1/s1.
What are the key properties of tert-butyl (2S,4R)-4-(7-chloroquinolin-4-yl)oxy-2-[[(1R,2R)-1-ethoxycarbonyl-2-methylcyclopropyl]carbamoyl]pyrrolidine-1-carboxylate?
tert-butyl (2S,4R)-4-(7-chloroquinolin-4-yl)oxy-2-[[(1R,2R)-1-ethoxycarbonyl-2-methylcyclopropyl]carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 518.01 g/mol, XLogP of 4.10, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4R)-4-(7-chloroquinolin-4-yl)oxy-2-[[(1R,2R)-1-ethoxycarbonyl-2-methylcyclopropyl]carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 129082532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).