tert-butyl N-[(2S)-1-[(2S)-2-formylpyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate

C19H26N2O4 — CID 3063136

IUPACtert-butyl N-[(2S)-1-[(2S)-2-formylpyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C=O
InChIInChI=1S/C19H26N2O4/c1-19(2,3)25-18(24)20-16(12-14-8-5-4-6-9-14)17(23)21-11-7-10-15(21)13-22/h4-6,8-9,13,15-16H,7,10-12H2,1-3H3,(H,20,24)/t15-,16-/m0/s1
InChIKeySTYWSBHYWCUVFQ-HOTGVXAUSA-N
MW346.43 g/mol
LogP2.31
Rot. Bonds5

About tert-butyl N-[(2S)-1-[(2S)-2-formylpyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate

tert-butyl N-[(2S)-1-[(2S)-2-formylpyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate (PubChem CID 3063136) has the molecular formula C19H26N2O4 and a molecular weight of 346.43 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[(2S)-2-formylpyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[(2S)-2-formylpyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
PubChem CID3063136
Molecular FormulaC19H26N2O4
Molecular Weight346.43 g/mol
Exact Mass346.19
IUPAC Nametert-butyl N-[(2S)-1-[(2S)-2-formylpyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C=O
InChIInChI=1S/C19H26N2O4/c1-19(2,3)25-18(24)20-16(12-14-8-5-4-6-9-14)17(23)21-11-7-10-15(21)13-22/h4-6,8-9,13,15-16H,7,10-12H2,1-3H3,(H,20,24)/t15-,16-/m0/s1
InChIKeySTYWSBHYWCUVFQ-HOTGVXAUSA-N
XLogP2.31
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[(2S)-2-formylpyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[(2S)-2-formylpyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate (CID 3063136) is tert-butyl N-[(2S)-1-[(2S)-2-formylpyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[(2S)-2-formylpyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[(2S)-2-formylpyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C=O.
What is the InChIKey of tert-butyl N-[(2S)-1-[(2S)-2-formylpyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate?
The InChIKey is STYWSBHYWCUVFQ-HOTGVXAUSA-N. The full InChI is InChI=1S/C19H26N2O4/c1-19(2,3)25-18(24)20-16(12-14-8-5-4-6-9-14)17(23)21-11-7-10-15(21)13-22/h4-6,8-9,13,15-16H,7,10-12H2,1-3H3,(H,20,24)/t15-,16-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[(2S)-2-formylpyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[(2S)-2-formylpyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate has a molecular weight of 346.43 g/mol, XLogP of 2.31, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[(2S)-2-formylpyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 3063136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).