quinolin-3-ylmethyl (2S,4R)-4-amino-2-[[(5S)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]methylcarbamoyl]pyrrolidine-1-carboxylate

C20H22BrN5O4 — CID 118722319

IUPACquinolin-3-ylmethyl (2S,4R)-4-amino-2-[[(5S)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]methylcarbamoyl]pyrrolidine-1-carboxylate
SMILESN[C@@H]1C[C@@H](C(=O)NC[C@@H]2CC(Br)=NO2)N(C(=O)OCc2cnc3ccccc3c2)C1
InChIInChI=1S/C20H22BrN5O4/c21-18-7-15(30-25-18)9-24-19(27)17-6-14(22)10-26(17)20(28)29-11-12-5-13-3-1-2-4-16(13)23-8-12/h1-5,8,14-15,17H,6-7,9-11,22H2,(H,24,27)/t14-,15+,17+/m1/s1
InChIKeyZCHFBSCJSVPRAU-VYDXJSESSA-N
MW476.33 g/mol
LogP1.89
Rot. Bonds5

About quinolin-3-ylmethyl (2S,4R)-4-amino-2-[[(5S)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]methylcarbamoyl]pyrrolidine-1-carboxylate

quinolin-3-ylmethyl (2S,4R)-4-amino-2-[[(5S)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]methylcarbamoyl]pyrrolidine-1-carboxylate (PubChem CID 118722319) has the molecular formula C20H22BrN5O4 and a molecular weight of 476.33 g/mol. Its IUPAC name is quinolin-3-ylmethyl (2S,4R)-4-amino-2-[[(5S)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]methylcarbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namequinolin-3-ylmethyl (2S,4R)-4-amino-2-[[(5S)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]methylcarbamoyl]pyrrolidine-1-carboxylate
PubChem CID118722319
Molecular FormulaC20H22BrN5O4
Molecular Weight476.33 g/mol
Exact Mass475.09
IUPAC Namequinolin-3-ylmethyl (2S,4R)-4-amino-2-[[(5S)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]methylcarbamoyl]pyrrolidine-1-carboxylate
SMILESN[C@@H]1C[C@@H](C(=O)NC[C@@H]2CC(Br)=NO2)N(C(=O)OCc2cnc3ccccc3c2)C1
InChIInChI=1S/C20H22BrN5O4/c21-18-7-15(30-25-18)9-24-19(27)17-6-14(22)10-26(17)20(28)29-11-12-5-13-3-1-2-4-16(13)23-8-12/h1-5,8,14-15,17H,6-7,9-11,22H2,(H,24,27)/t14-,15+,17+/m1/s1
InChIKeyZCHFBSCJSVPRAU-VYDXJSESSA-N
XLogP1.89
TPSA119.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.33
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

quinolin-3-ylmethyl (2S,4S)-2-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methylcarbamoyl]-4-(2-hydroxyphenyl)pyrrolidine-1-carboxylate
CID 118277844
quinolin-3-ylmethyl 2-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methylcarbamoyl]-4-phenylpyrrolidine-1-carboxylate
CID 135189273
quinolin-3-ylmethyl (2S,4R)-4-benzamido-2-[[(5S)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]methylcarbamoyl]pyrrolidine-1-carboxylate
CID 118277943
quinolin-3-ylmethyl 5-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methylcarbamoyl]-2,3-dihydropyrrole-1-carboxylate
CID 11676943
(2S,4R)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;quinolin-3-ylmethyl (2S,4R)-4-amino-2-[3-[(5R)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]propanoyl]pyrrolidine-1-carboxylate;quinolin-3-ylmethyl (2S,4R)-4-benzamido-2-[3-[(5R)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]propanoyl]pyrrolidine-1-carboxylate;quinolin-3-ylmethyl (2S,4R)-2-[3-[(5R)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]propanoyl]-4-(9H-fluoren-9-ylmethoxycarbonylamino)pyrrolidine-1-carboxylate
CID 161419605
(2S,4R)-4-amino-1-methyl-N-quinolin-3-ylpyrrolidine-2-carboxamide
CID 59895156
quinolin-3-ylmethyl acetate
CID 101032812
N-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methyl]benzamide
CID 102548684
benzyl (2S,4S)-4-amino-2-[[4-[(E)-2-[4-[[(2S,4S)-4-amino-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate
CID 71461850
(2S,4S)-4-amino-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid
CID 146013325
benzyl (2S,4S)-2-[(2-bromo-4,5-dimethylphenyl)carbamoyl]-4-hydroxypyrrolidine-1-carboxylate
CID 126004418
N-[[3-(3,4-dimethylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-[2-(2-fluorophenyl)acetyl]-4-hydroxypyrrolidine-2-carboxamide
CID 154849949

Frequently Asked Questions

What is the IUPAC name of quinolin-3-ylmethyl (2S,4R)-4-amino-2-[[(5S)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]methylcarbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of quinolin-3-ylmethyl (2S,4R)-4-amino-2-[[(5S)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]methylcarbamoyl]pyrrolidine-1-carboxylate (CID 118722319) is quinolin-3-ylmethyl (2S,4R)-4-amino-2-[[(5S)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]methylcarbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for quinolin-3-ylmethyl (2S,4R)-4-amino-2-[[(5S)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]methylcarbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for quinolin-3-ylmethyl (2S,4R)-4-amino-2-[[(5S)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]methylcarbamoyl]pyrrolidine-1-carboxylate is N[C@@H]1C[C@@H](C(=O)NC[C@@H]2CC(Br)=NO2)N(C(=O)OCc2cnc3ccccc3c2)C1.
What is the InChIKey of quinolin-3-ylmethyl (2S,4R)-4-amino-2-[[(5S)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]methylcarbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is ZCHFBSCJSVPRAU-VYDXJSESSA-N. The full InChI is InChI=1S/C20H22BrN5O4/c21-18-7-15(30-25-18)9-24-19(27)17-6-14(22)10-26(17)20(28)29-11-12-5-13-3-1-2-4-16(13)23-8-12/h1-5,8,14-15,17H,6-7,9-11,22H2,(H,24,27)/t14-,15+,17+/m1/s1.
What are the key properties of quinolin-3-ylmethyl (2S,4R)-4-amino-2-[[(5S)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]methylcarbamoyl]pyrrolidine-1-carboxylate?
quinolin-3-ylmethyl (2S,4R)-4-amino-2-[[(5S)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]methylcarbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 476.33 g/mol, XLogP of 1.89, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for quinolin-3-ylmethyl (2S,4R)-4-amino-2-[[(5S)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]methylcarbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 118722319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).