tert-butyl N-[(2S)-1-[(2S)-2-(2-formylbenzoyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate

C20H26N2O5 — CID 88502200

IUPACtert-butyl N-[(2S)-1-[(2S)-2-(2-formylbenzoyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate
SMILESC[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C(=O)c1ccccc1C=O
InChIInChI=1S/C20H26N2O5/c1-13(21-19(26)27-20(2,3)4)18(25)22-11-7-10-16(22)17(24)15-9-6-5-8-14(15)12-23/h5-6,8-9,12-13,16H,7,10-11H2,1-4H3,(H,21,26)/t13-,16-/m0/s1
InChIKeyOGNMMVBVFIMUQY-BBRMVZONSA-N
MW374.44 g/mol
LogP2.59
Rot. Bonds5

About tert-butyl N-[(2S)-1-[(2S)-2-(2-formylbenzoyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate

tert-butyl N-[(2S)-1-[(2S)-2-(2-formylbenzoyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate (PubChem CID 88502200) has the molecular formula C20H26N2O5 and a molecular weight of 374.44 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[(2S)-2-(2-formylbenzoyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[(2S)-2-(2-formylbenzoyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate
PubChem CID88502200
Molecular FormulaC20H26N2O5
Molecular Weight374.44 g/mol
Exact Mass374.18
IUPAC Nametert-butyl N-[(2S)-1-[(2S)-2-(2-formylbenzoyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate
SMILESC[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C(=O)c1ccccc1C=O
InChIInChI=1S/C20H26N2O5/c1-13(21-19(26)27-20(2,3)4)18(25)22-11-7-10-16(22)17(24)15-9-6-5-8-14(15)12-23/h5-6,8-9,12-13,16H,7,10-11H2,1-4H3,(H,21,26)/t13-,16-/m0/s1
InChIKeyOGNMMVBVFIMUQY-BBRMVZONSA-N
XLogP2.59
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carboxylate
CID 18928254
methyl (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carboxylate
CID 139066167
benzyl (2S)-1-[(2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
CID 13389836
tert-butyl N-[1-[2-[(1-amino-1-oxo-3-phenylpropan-2-yl)carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate
CID 3237360
tert-butyl N-[(2S)-1-[[(2S)-3-methyl-1-oxo-1-[(2S)-2-(pyridine-2-carbonyl)pyrrolidin-1-yl]butan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 69032281
S-ethyl (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carbothioate
CID 12968644
tert-butyl N-[1-oxo-1-[2-(2-oxoethyl)pyrrolidin-1-yl]propan-2-yl]carbamate
CID 164676087
(2R)-1-(2-benzamidopropanoyl)pyrrolidine-2-carboxylic acid
CID 78920023
tert-butyl N-[2-[(2S)-2-acetylpyrrolidin-1-yl]-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]carbamate
CID 163716658
(2S)-1-[(2S)-2-[[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 70561743
[[(2S)-1-[[(2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carbonyl]amino]-1-oxo-3-phenylpropan-2-yl]amino] benzoate
CID 5492089
tert-butyl N-[(2R)-1-[(2S)-2-[[3,5-difluoro-4-(hydroxymethyl)phenyl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate
CID 178080054

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[(2S)-2-(2-formylbenzoyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[(2S)-2-(2-formylbenzoyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate (CID 88502200) is tert-butyl N-[(2S)-1-[(2S)-2-(2-formylbenzoyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[(2S)-2-(2-formylbenzoyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[(2S)-2-(2-formylbenzoyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate is C[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C(=O)c1ccccc1C=O.
What is the InChIKey of tert-butyl N-[(2S)-1-[(2S)-2-(2-formylbenzoyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate?
The InChIKey is OGNMMVBVFIMUQY-BBRMVZONSA-N. The full InChI is InChI=1S/C20H26N2O5/c1-13(21-19(26)27-20(2,3)4)18(25)22-11-7-10-16(22)17(24)15-9-6-5-8-14(15)12-23/h5-6,8-9,12-13,16H,7,10-11H2,1-4H3,(H,21,26)/t13-,16-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[(2S)-2-(2-formylbenzoyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[(2S)-2-(2-formylbenzoyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate has a molecular weight of 374.44 g/mol, XLogP of 2.59, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[(2S)-2-(2-formylbenzoyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 88502200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).