tert-butyl 2-[[(1S)-1-[(4R)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]-2-methylpropyl]carbamoyl]pyrrolidine-1-carboxylate

C24H35N3O4 — CID 134845878

IUPACtert-butyl 2-[[(1S)-1-[(4R)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]-2-methylpropyl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCC(C)[C@H](NC(=O)C1CCCN1C(=O)OC(C)(C)C)C1=N[C@H](Cc2ccccc2)CO1
InChIInChI=1S/C24H35N3O4/c1-16(2)20(22-25-18(15-30-22)14-17-10-7-6-8-11-17)26-21(28)19-12-9-13-27(19)23(29)31-24(3,4)5/h6-8,10-11,16,18-20H,9,12-15H2,1-5H3,(H,26,28)/t18-,19?,20+/m1/s1
InChIKeyRTMZGWBKLSHHBS-ITIDOPETSA-N
MW429.56 g/mol
LogP3.57
Rot. Bonds6

About tert-butyl 2-[[(1S)-1-[(4R)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]-2-methylpropyl]carbamoyl]pyrrolidine-1-carboxylate

tert-butyl 2-[[(1S)-1-[(4R)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]-2-methylpropyl]carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 134845878) has the molecular formula C24H35N3O4 and a molecular weight of 429.56 g/mol. Its IUPAC name is tert-butyl 2-[[(1S)-1-[(4R)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]-2-methylpropyl]carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[(1S)-1-[(4R)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]-2-methylpropyl]carbamoyl]pyrrolidine-1-carboxylate
PubChem CID134845878
Molecular FormulaC24H35N3O4
Molecular Weight429.56 g/mol
Exact Mass429.26
IUPAC Nametert-butyl 2-[[(1S)-1-[(4R)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]-2-methylpropyl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCC(C)[C@H](NC(=O)C1CCCN1C(=O)OC(C)(C)C)C1=N[C@H](Cc2ccccc2)CO1
InChIInChI=1S/C24H35N3O4/c1-16(2)20(22-25-18(15-30-22)14-17-10-7-6-8-11-17)26-21(28)19-12-9-13-27(19)23(29)31-24(3,4)5/h6-8,10-11,16,18-20H,9,12-15H2,1-5H3,(H,26,28)/t18-,19?,20+/m1/s1
InChIKeyRTMZGWBKLSHHBS-ITIDOPETSA-N
XLogP3.57
TPSA80.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.56
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2-Phenylacetyl)-L-prolylglycine ethy ester
CID 180496
2-[[1-[(2-Methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
CID 3245757
(2S)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]azaniumyl]propanoyl]pyrrolidine-2-carboxylate
CID 40466924
2-(2-tert-Butoxycarbonylamino-4-methyl-pentanoylamino)-3-phenyl-propionic acid methyl ester
CID 3144747
Boc-pro-phe-OH
CID 7019898
tert-butyl (2S)-2-[[(2S)-2-(tert-butoxycarbonylamino)-3-methyl-butanoyl]amino]-3-phenyl-propanoate
CID 71455803
tert-butyl (2S)-2-[[2-(tert-butoxycarbonylamino)acetyl]amino]-3-phenyl-propanoate
CID 15288273
Porpoisamide A
CID 57392122
[(E)-2-phenylethenyl] (2S)-1-[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]pyrrolidine-2-carboxylate
CID 168298616
2-(2-tert-Butoxycarbonylamino-3-methyl-pentanoylamino)-3-phenyl-propionic acid methyl ester
CID 3103081
Porpoisamide B
CID 57392123
(2S)-2-[[(2S)-1-[(2S,3S)-2-azaniumyl-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoate
CID 72200404

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[(1S)-1-[(4R)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]-2-methylpropyl]carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[[(1S)-1-[(4R)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]-2-methylpropyl]carbamoyl]pyrrolidine-1-carboxylate (CID 134845878) is tert-butyl 2-[[(1S)-1-[(4R)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]-2-methylpropyl]carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[[(1S)-1-[(4R)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]-2-methylpropyl]carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[[(1S)-1-[(4R)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]-2-methylpropyl]carbamoyl]pyrrolidine-1-carboxylate is CC(C)[C@H](NC(=O)C1CCCN1C(=O)OC(C)(C)C)C1=N[C@H](Cc2ccccc2)CO1.
What is the InChIKey of tert-butyl 2-[[(1S)-1-[(4R)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]-2-methylpropyl]carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is RTMZGWBKLSHHBS-ITIDOPETSA-N. The full InChI is InChI=1S/C24H35N3O4/c1-16(2)20(22-25-18(15-30-22)14-17-10-7-6-8-11-17)26-21(28)19-12-9-13-27(19)23(29)31-24(3,4)5/h6-8,10-11,16,18-20H,9,12-15H2,1-5H3,(H,26,28)/t18-,19?,20+/m1/s1.
What are the key properties of tert-butyl 2-[[(1S)-1-[(4R)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]-2-methylpropyl]carbamoyl]pyrrolidine-1-carboxylate?
tert-butyl 2-[[(1S)-1-[(4R)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]-2-methylpropyl]carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 429.56 g/mol, XLogP of 3.57, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[(1S)-1-[(4R)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]-2-methylpropyl]carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 134845878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).