tert-butyl (3S,5R)-4-(cyclopropanecarbonylamino)-3-methyl-2-oxo-5-phenylpyrrolidine-1-carboxylate

C20H26N2O4 — CID 167017836

IUPACtert-butyl (3S,5R)-4-(cyclopropanecarbonylamino)-3-methyl-2-oxo-5-phenylpyrrolidine-1-carboxylate
SMILESC[C@@H]1C(=O)N(C(=O)OC(C)(C)C)[C@H](c2ccccc2)C1NC(=O)C1CC1
InChIInChI=1S/C20H26N2O4/c1-12-15(21-17(23)14-10-11-14)16(13-8-6-5-7-9-13)22(18(12)24)19(25)26-20(2,3)4/h5-9,12,14-16H,10-11H2,1-4H3,(H,21,23)/t12-,15?,16+/m0/s1
InChIKeyDQHCLZASZCTALA-ZDKIRESNSA-N
MW358.44 g/mol
LogP3.04
Rot. Bonds3

About tert-butyl (3S,5R)-4-(cyclopropanecarbonylamino)-3-methyl-2-oxo-5-phenylpyrrolidine-1-carboxylate

tert-butyl (3S,5R)-4-(cyclopropanecarbonylamino)-3-methyl-2-oxo-5-phenylpyrrolidine-1-carboxylate (PubChem CID 167017836) has the molecular formula C20H26N2O4 and a molecular weight of 358.44 g/mol. Its IUPAC name is tert-butyl (3S,5R)-4-(cyclopropanecarbonylamino)-3-methyl-2-oxo-5-phenylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,5R)-4-(cyclopropanecarbonylamino)-3-methyl-2-oxo-5-phenylpyrrolidine-1-carboxylate
PubChem CID167017836
Molecular FormulaC20H26N2O4
Molecular Weight358.44 g/mol
Exact Mass358.19
IUPAC Nametert-butyl (3S,5R)-4-(cyclopropanecarbonylamino)-3-methyl-2-oxo-5-phenylpyrrolidine-1-carboxylate
SMILESC[C@@H]1C(=O)N(C(=O)OC(C)(C)C)[C@H](c2ccccc2)C1NC(=O)C1CC1
InChIInChI=1S/C20H26N2O4/c1-12-15(21-17(23)14-10-11-14)16(13-8-6-5-7-9-13)22(18(12)24)19(25)26-20(2,3)4/h5-9,12,14-16H,10-11H2,1-4H3,(H,21,23)/t12-,15?,16+/m0/s1
InChIKeyDQHCLZASZCTALA-ZDKIRESNSA-N
XLogP3.04
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (3S,4S)-4-(cyclopropanecarbonylamino)-3-methyl-2-oxo-5-phenylpyrrolidine-1-carboxylate
CID 154642067
tert-butyl 3-methyl-2-oxo-4-phenylazetidine-1-carboxylate
CID 21299736
tert-butyl (4R,5R)-4-(cyclopropanecarbonylamino)-3-fluoro-3-methyl-2-oxo-5-phenylpyrrolidine-1-carboxylate
CID 154598023
tert-butyl (3S)-3-acetyl-2-oxo-4-phenylazetidine-1-carboxylate
CID 67735629
tert-butyl (4S)-2-oxo-4-phenylazetidine-1-carboxylate
CID 42598467
tert-butyl 3-(2-methoxypropan-2-yloxy)-2-oxo-4-phenylazetidine-1-carboxylate
CID 11988555
tert-butyl (3S,4S)-3-benzoyloxy-2-oxo-4-phenylazetidine-1-carboxylate
CID 146032902
tert-butyl (4S)-3-(2-methoxypropan-2-yloxy)-2-oxo-4-phenylazetidine-1-carboxylate
CID 143371339
tert-butyl (2R,3R)-2,3-diphenylaziridine-1-carboxylate
CID 101106252
tert-butyl (4S,5R)-2-methyl-4,5-diphenyl-4,5-dihydroimidazole-1-carboxylate
CID 86596335
tert-butyl (2S,3R)-3-hydroxy-2-phenylpiperidine-1-carboxylate;tert-butyl (2R,3S)-3-hydroxy-2-phenylpiperidine-1-carboxylate
CID 167995330
(4R,5R)-4-(cyclopropanecarbonylamino)-3-fluoro-3-methyl-2-oxo-5-phenylpyrrolidine-1-carboxylic acid
CID 154983209

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,5R)-4-(cyclopropanecarbonylamino)-3-methyl-2-oxo-5-phenylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,5R)-4-(cyclopropanecarbonylamino)-3-methyl-2-oxo-5-phenylpyrrolidine-1-carboxylate (CID 167017836) is tert-butyl (3S,5R)-4-(cyclopropanecarbonylamino)-3-methyl-2-oxo-5-phenylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,5R)-4-(cyclopropanecarbonylamino)-3-methyl-2-oxo-5-phenylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,5R)-4-(cyclopropanecarbonylamino)-3-methyl-2-oxo-5-phenylpyrrolidine-1-carboxylate is C[C@@H]1C(=O)N(C(=O)OC(C)(C)C)[C@H](c2ccccc2)C1NC(=O)C1CC1.
What is the InChIKey of tert-butyl (3S,5R)-4-(cyclopropanecarbonylamino)-3-methyl-2-oxo-5-phenylpyrrolidine-1-carboxylate?
The InChIKey is DQHCLZASZCTALA-ZDKIRESNSA-N. The full InChI is InChI=1S/C20H26N2O4/c1-12-15(21-17(23)14-10-11-14)16(13-8-6-5-7-9-13)22(18(12)24)19(25)26-20(2,3)4/h5-9,12,14-16H,10-11H2,1-4H3,(H,21,23)/t12-,15?,16+/m0/s1.
What are the key properties of tert-butyl (3S,5R)-4-(cyclopropanecarbonylamino)-3-methyl-2-oxo-5-phenylpyrrolidine-1-carboxylate?
tert-butyl (3S,5R)-4-(cyclopropanecarbonylamino)-3-methyl-2-oxo-5-phenylpyrrolidine-1-carboxylate has a molecular weight of 358.44 g/mol, XLogP of 3.04, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,5R)-4-(cyclopropanecarbonylamino)-3-methyl-2-oxo-5-phenylpyrrolidine-1-carboxylate is sourced from PubChem (CID 167017836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).