tert-butyl (2S)-2-[[3-(3-chlorophenyl)-1,2-oxazol-5-yl]carbamoyl]pyrrolidine-1-carboxylate

C19H22ClN3O4 — CID 140885149

IUPACtert-butyl (2S)-2-[[3-(3-chlorophenyl)-1,2-oxazol-5-yl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C(=O)Nc1cc(-c2cccc(Cl)c2)no1
InChIInChI=1S/C19H22ClN3O4/c1-19(2,3)26-18(25)23-9-5-8-15(23)17(24)21-16-11-14(22-27-16)12-6-4-7-13(20)10-12/h4,6-7,10-11,15H,5,8-9H2,1-3H3,(H,21,24)/t15-/m0/s1
InChIKeyXJXOLSFTCPRRQB-HNNXBMFYSA-N
MW391.86 g/mol
LogP4.33
Rot. Bonds3

About tert-butyl (2S)-2-[[3-(3-chlorophenyl)-1,2-oxazol-5-yl]carbamoyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[[3-(3-chlorophenyl)-1,2-oxazol-5-yl]carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 140885149) has the molecular formula C19H22ClN3O4 and a molecular weight of 391.86 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[3-(3-chlorophenyl)-1,2-oxazol-5-yl]carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[3-(3-chlorophenyl)-1,2-oxazol-5-yl]carbamoyl]pyrrolidine-1-carboxylate
PubChem CID140885149
Molecular FormulaC19H22ClN3O4
Molecular Weight391.86 g/mol
Exact Mass391.13
IUPAC Nametert-butyl (2S)-2-[[3-(3-chlorophenyl)-1,2-oxazol-5-yl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C(=O)Nc1cc(-c2cccc(Cl)c2)no1
InChIInChI=1S/C19H22ClN3O4/c1-19(2,3)26-18(25)23-9-5-8-15(23)17(24)21-16-11-14(22-27-16)12-6-4-7-13(20)10-12/h4,6-7,10-11,15H,5,8-9H2,1-3H3,(H,21,24)/t15-/m0/s1
InChIKeyXJXOLSFTCPRRQB-HNNXBMFYSA-N
XLogP4.33
TPSA84.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.86
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl (2R)-2-[(3-chlorophenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 9138621
tert-butyl 2-[(3-propan-2-yl-1,2-oxazol-5-yl)carbamoyl]piperidine-1-carboxylate
CID 76831366
tert-butyl 2-[(4-chloro-2-methylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 3127525
tert-butyl 2-[(3-acetamidophenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 51149886
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CID 797692
tert-butyl 2-amino-4-[3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]phenyl]imidazole-1-carboxylate
CID 122191377
tert-butyl 2-[(3-methylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 2884114
tert-butyl 2-[2-[(5-methyl-1,2-oxazol-3-yl)carbamoyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate
CID 110624716
tert-butyl 2-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoyl]piperidine-1-carboxylate
CID 68786586
tert-butyl 2-[(2,3-dimethylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 3136691
tert-butyl (2S)-2-[[6-[(2,2,2-trifluoroacetyl)amino]-2-pyridinyl]carbamoyl]pyrrolidine-1-carboxylate
CID 71725570
tert-butyl (2S)-2-(naphthalen-2-ylcarbamoyl)pyrrolidine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[3-(3-chlorophenyl)-1,2-oxazol-5-yl]carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[[3-(3-chlorophenyl)-1,2-oxazol-5-yl]carbamoyl]pyrrolidine-1-carboxylate (CID 140885149) is tert-butyl (2S)-2-[[3-(3-chlorophenyl)-1,2-oxazol-5-yl]carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[[3-(3-chlorophenyl)-1,2-oxazol-5-yl]carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[[3-(3-chlorophenyl)-1,2-oxazol-5-yl]carbamoyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)Nc1cc(-c2cccc(Cl)c2)no1.
What is the InChIKey of tert-butyl (2S)-2-[[3-(3-chlorophenyl)-1,2-oxazol-5-yl]carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is XJXOLSFTCPRRQB-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H22ClN3O4/c1-19(2,3)26-18(25)23-9-5-8-15(23)17(24)21-16-11-14(22-27-16)12-6-4-7-13(20)10-12/h4,6-7,10-11,15H,5,8-9H2,1-3H3,(H,21,24)/t15-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[3-(3-chlorophenyl)-1,2-oxazol-5-yl]carbamoyl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[[3-(3-chlorophenyl)-1,2-oxazol-5-yl]carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 391.86 g/mol, XLogP of 4.33, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[3-(3-chlorophenyl)-1,2-oxazol-5-yl]carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 140885149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).