tert-butyl (2S)-2-[[(1R,2R)-2-but-3-enyl-1-methylcyclopropyl]carbamoyl]-4-quinolin-4-yloxypyrrolidine-1-carboxylate

C27H35N3O4 — CID 59084480

IUPACtert-butyl (2S)-2-[[(1R,2R)-2-but-3-enyl-1-methylcyclopropyl]carbamoyl]-4-quinolin-4-yloxypyrrolidine-1-carboxylate
SMILESC=CCC[C@@H]1C[C@@]1(C)NC(=O)[C@@H]1CC(Oc2ccnc3ccccc23)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C27H35N3O4/c1-6-7-10-18-16-27(18,5)29-24(31)22-15-19(17-30(22)25(32)34-26(2,3)4)33-23-13-14-28-21-12-9-8-11-20(21)23/h6,8-9,11-14,18-19,22H,1,7,10,15-17H2,2-5H3,(H,29,31)/t18-,19?,22+,27-/m1/s1
InChIKeyAKKWCBLMJGQARY-QQEAAJKTSA-N
MW465.59 g/mol
LogP4.85
Rot. Bonds7

About tert-butyl (2S)-2-[[(1R,2R)-2-but-3-enyl-1-methylcyclopropyl]carbamoyl]-4-quinolin-4-yloxypyrrolidine-1-carboxylate

tert-butyl (2S)-2-[[(1R,2R)-2-but-3-enyl-1-methylcyclopropyl]carbamoyl]-4-quinolin-4-yloxypyrrolidine-1-carboxylate (PubChem CID 59084480) has the molecular formula C27H35N3O4 and a molecular weight of 465.59 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[(1R,2R)-2-but-3-enyl-1-methylcyclopropyl]carbamoyl]-4-quinolin-4-yloxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[(1R,2R)-2-but-3-enyl-1-methylcyclopropyl]carbamoyl]-4-quinolin-4-yloxypyrrolidine-1-carboxylate
PubChem CID59084480
Molecular FormulaC27H35N3O4
Molecular Weight465.59 g/mol
Exact Mass465.26
IUPAC Nametert-butyl (2S)-2-[[(1R,2R)-2-but-3-enyl-1-methylcyclopropyl]carbamoyl]-4-quinolin-4-yloxypyrrolidine-1-carboxylate
SMILESC=CCC[C@@H]1C[C@@]1(C)NC(=O)[C@@H]1CC(Oc2ccnc3ccccc23)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C27H35N3O4/c1-6-7-10-18-16-27(18,5)29-24(31)22-15-19(17-30(22)25(32)34-26(2,3)4)33-23-13-14-28-21-12-9-8-11-20(21)23/h6,8-9,11-14,18-19,22H,1,7,10,15-17H2,2-5H3,(H,29,31)/t18-,19?,22+,27-/m1/s1
InChIKeyAKKWCBLMJGQARY-QQEAAJKTSA-N
XLogP4.85
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.59
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

trans-(1R,2S)-1-[[(4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-quinolin-4-yloxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
CID 508170
cis-(1R,2R)-2-ethenyl-1-[[(2S,4R)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]-4-quinolin-4-yloxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid
CID 11678926
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)-4-(7-chloroquinolin-4-yl)oxy-2-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]pyrrolidine-1-carboxylate
CID 59997122
tert-butyl (2S,4R)-2-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-4-(7-methoxyquinolin-4-yl)oxypyrrolidine-1-carboxylate;molecular hydrogen
CID 142833799
tert-butyl (2S,4R)-4-(7-chloroquinolin-4-yl)oxy-2-[[(1R,2R)-1-ethoxycarbonyl-2-methylcyclopropyl]carbamoyl]pyrrolidine-1-carboxylate
CID 129082532
tert-butyl (4R)-2-[[(2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(5-fluoroisoquinolin-1-yl)oxypyrrolidine-1-carboxylate
CID 163465865
tert-butyl 2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(5-hydroxyisoquinolin-1-yl)oxypyrrolidine-1-carboxylate
CID 23595741
tert-butyl 2-[[2-ethenyl-1-(indazole-1-carbonyl)cyclopropyl]carbamoyl]-4-phenanthridin-6-yloxypyrrolidine-1-carboxylate
CID 123832554
tert-butyl 4-(5-chloroisoquinolin-1-yl)oxy-2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidine-1-carboxylate
CID 23595736
(1R)-2-ethenyl-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 59412431
(2R)-1-[[(2S,4R)-4-[7-(dimethylamino)quinolin-4-yl]oxy-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
CID 500702

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[(1R,2R)-2-but-3-enyl-1-methylcyclopropyl]carbamoyl]-4-quinolin-4-yloxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[[(1R,2R)-2-but-3-enyl-1-methylcyclopropyl]carbamoyl]-4-quinolin-4-yloxypyrrolidine-1-carboxylate (CID 59084480) is tert-butyl (2S)-2-[[(1R,2R)-2-but-3-enyl-1-methylcyclopropyl]carbamoyl]-4-quinolin-4-yloxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[[(1R,2R)-2-but-3-enyl-1-methylcyclopropyl]carbamoyl]-4-quinolin-4-yloxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[[(1R,2R)-2-but-3-enyl-1-methylcyclopropyl]carbamoyl]-4-quinolin-4-yloxypyrrolidine-1-carboxylate is C=CCC[C@@H]1C[C@@]1(C)NC(=O)[C@@H]1CC(Oc2ccnc3ccccc23)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-[[(1R,2R)-2-but-3-enyl-1-methylcyclopropyl]carbamoyl]-4-quinolin-4-yloxypyrrolidine-1-carboxylate?
The InChIKey is AKKWCBLMJGQARY-QQEAAJKTSA-N. The full InChI is InChI=1S/C27H35N3O4/c1-6-7-10-18-16-27(18,5)29-24(31)22-15-19(17-30(22)25(32)34-26(2,3)4)33-23-13-14-28-21-12-9-8-11-20(21)23/h6,8-9,11-14,18-19,22H,1,7,10,15-17H2,2-5H3,(H,29,31)/t18-,19?,22+,27-/m1/s1.
What are the key properties of tert-butyl (2S)-2-[[(1R,2R)-2-but-3-enyl-1-methylcyclopropyl]carbamoyl]-4-quinolin-4-yloxypyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[[(1R,2R)-2-but-3-enyl-1-methylcyclopropyl]carbamoyl]-4-quinolin-4-yloxypyrrolidine-1-carboxylate has a molecular weight of 465.59 g/mol, XLogP of 4.85, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[(1R,2R)-2-but-3-enyl-1-methylcyclopropyl]carbamoyl]-4-quinolin-4-yloxypyrrolidine-1-carboxylate is sourced from PubChem (CID 59084480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).