benzyl N-[(2S)-1-[(2S)-2-formylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C19H26N2O4 — CID 88871264

IUPACbenzyl N-[(2S)-1-[(2S)-2-formylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCC[C@H]1C=O
InChIInChI=1S/C19H26N2O4/c1-19(2,3)16(17(23)21-11-7-10-15(21)12-22)20-18(24)25-13-14-8-5-4-6-9-14/h4-6,8-9,12,15-16H,7,10-11,13H2,1-3H3,(H,20,24)/t15-,16+/m0/s1
InChIKeyWCNIZAJVKXUKCA-JKSUJKDBSA-N
MW346.43 g/mol
LogP2.52
Rot. Bonds5

About benzyl N-[(2S)-1-[(2S)-2-formylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

benzyl N-[(2S)-1-[(2S)-2-formylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 88871264) has the molecular formula C19H26N2O4 and a molecular weight of 346.43 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[(2S)-2-formylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-[(2S)-2-formylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
PubChem CID88871264
Molecular FormulaC19H26N2O4
Molecular Weight346.43 g/mol
Exact Mass346.19
IUPAC Namebenzyl N-[(2S)-1-[(2S)-2-formylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCC[C@H]1C=O
InChIInChI=1S/C19H26N2O4/c1-19(2,3)16(17(23)21-11-7-10-15(21)12-22)20-18(24)25-13-14-8-5-4-6-9-14/h4-6,8-9,12,15-16H,7,10-11,13H2,1-3H3,(H,20,24)/t15-,16+/m0/s1
InChIKeyWCNIZAJVKXUKCA-JKSUJKDBSA-N
XLogP2.52
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 ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze benzyl N-[(2S)-1-[(2S)-2-formylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate with MolForge

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Related Compounds

benzyl N-[(2R)-1-[(2S)-2-formylpyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate
CID 131632935
benzyl (2S)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate
CID 54085510
1-[1-(2-formylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]-3-(3-methyl-1-oxo-1-phenylbutan-2-yl)urea
CID 143352818
methyl (3S,3aS,6aR)-2-[(2S)-3,3-dimethyl-2-(phenylmethoxycarbonylamino)butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate
CID 168917474
benzyl N-[(2R)-1-[(2S)-2-formylpyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-N-methylcarbamate
CID 173249573
thiophen-3-ylmethyl 2-[[1-(2-formylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-4,4-dimethylpentanoate
CID 143352492
tert-butyl (3S,3aS,6aR)-2-[(2S)-3,3-dimethyl-2-(phenylmethoxycarbonylamino)butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate
CID 59428213
(2R)-1-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carboxylate
CID 6992428
benzyl 2-[[1-[(2S)-2-formylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate;cyclohexane;2-methylpropane;2-oxo-N-prop-2-enyl-3-(sulfanylamino)hexanamide
CID 143360278
tert-butyl N-[(E,4S,7S)-7-benzyl-8-[(2S)-2-formylpyrrolidin-1-yl]-2-methyl-8-oxooct-5-en-4-yl]carbamate
CID 156628381
(2R)-1-[(2R)-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carboxylic acid
CID 86308236
benzyl N-[(2R)-1-[2-[(1R)-1-hydroxy-2-methylpropyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 67947010

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[(2S)-2-formylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-[(2S)-2-formylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 88871264) is benzyl N-[(2S)-1-[(2S)-2-formylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-[(2S)-2-formylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-[(2S)-2-formylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is CC(C)(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCC[C@H]1C=O.
What is the InChIKey of benzyl N-[(2S)-1-[(2S)-2-formylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The InChIKey is WCNIZAJVKXUKCA-JKSUJKDBSA-N. The full InChI is InChI=1S/C19H26N2O4/c1-19(2,3)16(17(23)21-11-7-10-15(21)12-22)20-18(24)25-13-14-8-5-4-6-9-14/h4-6,8-9,12,15-16H,7,10-11,13H2,1-3H3,(H,20,24)/t15-,16+/m0/s1.
What are the key properties of benzyl N-[(2S)-1-[(2S)-2-formylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
benzyl N-[(2S)-1-[(2S)-2-formylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 346.43 g/mol, XLogP of 2.52, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-[(2S)-2-formylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 88871264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).