tert-butyl N-[1-[[1-[(2S)-2-formylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]piperidin-4-yl]-N-methylcarbamate

C22H38N4O5 — CID 142118256

IUPACtert-butyl N-[1-[[1-[(2S)-2-formylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]piperidin-4-yl]-N-methylcarbamate
SMILESCC(C)C(NC(=O)N1CCC(N(C)C(=O)OC(C)(C)C)CC1)C(=O)N1CCC[C@H]1C=O
InChIInChI=1S/C22H38N4O5/c1-15(2)18(19(28)26-11-7-8-17(26)14-27)23-20(29)25-12-9-16(10-13-25)24(6)21(30)31-22(3,4)5/h14-18H,7-13H2,1-6H3,(H,23,29)/t17-,18?/m0/s1
InChIKeyNKYZIQFKNPNCBD-ZENAZSQFSA-N
MW438.57 g/mol
LogP2.24
Rot. Bonds5

About tert-butyl N-[1-[[1-[(2S)-2-formylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]piperidin-4-yl]-N-methylcarbamate

tert-butyl N-[1-[[1-[(2S)-2-formylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]piperidin-4-yl]-N-methylcarbamate (PubChem CID 142118256) has the molecular formula C22H38N4O5 and a molecular weight of 438.57 g/mol. Its IUPAC name is tert-butyl N-[1-[[1-[(2S)-2-formylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]piperidin-4-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[1-[(2S)-2-formylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]piperidin-4-yl]-N-methylcarbamate
PubChem CID142118256
Molecular FormulaC22H38N4O5
Molecular Weight438.57 g/mol
Exact Mass438.28
IUPAC Nametert-butyl N-[1-[[1-[(2S)-2-formylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]piperidin-4-yl]-N-methylcarbamate
SMILESCC(C)C(NC(=O)N1CCC(N(C)C(=O)OC(C)(C)C)CC1)C(=O)N1CCC[C@H]1C=O
InChIInChI=1S/C22H38N4O5/c1-15(2)18(19(28)26-11-7-8-17(26)14-27)23-20(29)25-12-9-16(10-13-25)24(6)21(30)31-22(3,4)5/h14-18H,7-13H2,1-6H3,(H,23,29)/t17-,18?/m0/s1
InChIKeyNKYZIQFKNPNCBD-ZENAZSQFSA-N
XLogP2.24
TPSA99.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.57
LogP ≤ 52.24
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

tert-butyl N-[(2S)-1-[4-(dimethylamino)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 54108523
tert-butyl N-[(2S)-1-[(2S)-2-formylpyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 3063137
N-cyclopropyl-2-[[1-(2-formylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-N-methylacetamide
CID 143354202
(2S)-1-[(2S)-2-amino-3-methylbutanoyl]-N-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-1-phenylbutan-2-yl]pyrrolidine-2-carboxamide;tert-butyl N-methyl-N-[1-[[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[(2S,3S)-4,4,4-trifluoro-3-hydroxy-1-phenylbutan-2-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamoyl]piperidin-4-yl]carbamate;tert-butyl N-methyl-N-[1-[[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[(2S)-4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamoyl]piperidin-4-yl]carbamate;4-(methylamino)-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[(2S)-4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]piperidine-1-carboxamide;dihydrochloride
CID 158237192
methyl (2R)-2-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidin-1-yl]propanoate
CID 95299629
methyl N-[(2S,3R)-1-(2-formylpyrrolidin-1-yl)-3-methoxy-1-oxobutan-2-yl]carbamate
CID 155093843
tert-butyl (2R)-3-methyl-2-(pyrrolidine-1-carbonylamino)butanoate
CID 113322495
tert-butyl N-[(2R)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 7031930
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
tert-butyl N-methyl-N-(1-propan-2-ylpiperidin-3-yl)carbamate
CID 119028664
tert-butyl 2-formylpiperidine-1-carboxylate;ethane
CID 145071320
tert-butyl N-[1-[(2S)-2-formylpyrrolidin-1-yl]-7-methyl-1,5-dioxooct-6-en-2-yl]carbamate
CID 143826559

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[1-[(2S)-2-formylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]piperidin-4-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[1-[[1-[(2S)-2-formylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]piperidin-4-yl]-N-methylcarbamate (CID 142118256) is tert-butyl N-[1-[[1-[(2S)-2-formylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]piperidin-4-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[1-[[1-[(2S)-2-formylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]piperidin-4-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[1-[[1-[(2S)-2-formylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]piperidin-4-yl]-N-methylcarbamate is CC(C)C(NC(=O)N1CCC(N(C)C(=O)OC(C)(C)C)CC1)C(=O)N1CCC[C@H]1C=O.
What is the InChIKey of tert-butyl N-[1-[[1-[(2S)-2-formylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]piperidin-4-yl]-N-methylcarbamate?
The InChIKey is NKYZIQFKNPNCBD-ZENAZSQFSA-N. The full InChI is InChI=1S/C22H38N4O5/c1-15(2)18(19(28)26-11-7-8-17(26)14-27)23-20(29)25-12-9-16(10-13-25)24(6)21(30)31-22(3,4)5/h14-18H,7-13H2,1-6H3,(H,23,29)/t17-,18?/m0/s1.
What are the key properties of tert-butyl N-[1-[[1-[(2S)-2-formylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]piperidin-4-yl]-N-methylcarbamate?
tert-butyl N-[1-[[1-[(2S)-2-formylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]piperidin-4-yl]-N-methylcarbamate has a molecular weight of 438.57 g/mol, XLogP of 2.24, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[[1-[(2S)-2-formylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]piperidin-4-yl]-N-methylcarbamate is sourced from PubChem (CID 142118256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).