methyl N-[(2S)-3-methyl-1-[(3R)-3-(methylcarbamoyl)pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate

C13H23N3O4 — CID 90136532

IUPACmethyl N-[(2S)-3-methyl-1-[(3R)-3-(methylcarbamoyl)pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
SMILESCNC(=O)[C@@H]1CCN(C(=O)[C@@H](NC(=O)OC)C(C)C)C1
InChIInChI=1S/C13H23N3O4/c1-8(2)10(15-13(19)20-4)12(18)16-6-5-9(7-16)11(17)14-3/h8-10H,5-7H2,1-4H3,(H,14,17)(H,15,19)/t9-,10+/m1/s1
InChIKeyPDBDSLORJOECPL-ZJUUUORDSA-N
MW285.34 g/mol
LogP-0.04
Rot. Bonds4

About methyl N-[(2S)-3-methyl-1-[(3R)-3-(methylcarbamoyl)pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-3-methyl-1-[(3R)-3-(methylcarbamoyl)pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate (PubChem CID 90136532) has the molecular formula C13H23N3O4 and a molecular weight of 285.34 g/mol. Its IUPAC name is methyl N-[(2S)-3-methyl-1-[(3R)-3-(methylcarbamoyl)pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-3-methyl-1-[(3R)-3-(methylcarbamoyl)pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
PubChem CID90136532
Molecular FormulaC13H23N3O4
Molecular Weight285.34 g/mol
Exact Mass285.17
IUPAC Namemethyl N-[(2S)-3-methyl-1-[(3R)-3-(methylcarbamoyl)pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
SMILESCNC(=O)[C@@H]1CCN(C(=O)[C@@H](NC(=O)OC)C(C)C)C1
InChIInChI=1S/C13H23N3O4/c1-8(2)10(15-13(19)20-4)12(18)16-6-5-9(7-16)11(17)14-3/h8-10H,5-7H2,1-4H3,(H,14,17)(H,15,19)/t9-,10+/m1/s1
InChIKeyPDBDSLORJOECPL-ZJUUUORDSA-N
XLogP-0.04
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 5-0.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl N-[(2S)-3-methyl-1-[(3R)-3-(methylcarbamoyl)pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate with MolForge

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Related Compounds

methyl N-[(2S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 118549134
methyl N-[(2S)-1-[(3S)-3-[[4-(4-acetamidophenyl)phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 58185408
methyl N-[(2S)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]carbamate
CID 58449518
methyl N-[(2S,3S)-3-hydroxy-1-[(3R)-3-[[4-[4-[[(3S)-1-[(2R,3R)-3-hydroxy-2-(methoxycarbonylamino)butanoyl]pyrrolidine-3-carbonyl]amino]phenyl]phenyl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
CID 51038147
propan-2-yl N-[(3S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-3-yl]carbamate
CID 58185250
1-[2-(carbamoylamino)-3-methylbutanoyl]pyrrolidine-3-carboxylic acid
CID 55151360
1-[2-[(4-fluorobenzoyl)amino]-3-methylbutanoyl]-N-methylpiperidine-4-carboxamide
CID 55520284
1-acetyl-N-methylpyrrolidine-3-carboxamide;ethane
CID 171808100
propan-2-yl 2-[(3S)-1-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]piperidin-3-yl]acetate
CID 99784554
1-[(2R)-2-aminopropanoyl]-N-methylpiperidine-3-carboxamide
CID 103796761
tert-butyl N-[1-(azocan-1-yl)-3-methyl-1-oxobutan-2-yl]carbamate
CID 142133698
1-[(2S)-2-(cyclohexanecarbonylamino)-3-methylbutanoyl]piperidine-4-carboxamide
CID 29439895

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-3-methyl-1-[(3R)-3-(methylcarbamoyl)pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-3-methyl-1-[(3R)-3-(methylcarbamoyl)pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate (CID 90136532) is methyl N-[(2S)-3-methyl-1-[(3R)-3-(methylcarbamoyl)pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-3-methyl-1-[(3R)-3-(methylcarbamoyl)pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-3-methyl-1-[(3R)-3-(methylcarbamoyl)pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate is CNC(=O)[C@@H]1CCN(C(=O)[C@@H](NC(=O)OC)C(C)C)C1.
What is the InChIKey of methyl N-[(2S)-3-methyl-1-[(3R)-3-(methylcarbamoyl)pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?
The InChIKey is PDBDSLORJOECPL-ZJUUUORDSA-N. The full InChI is InChI=1S/C13H23N3O4/c1-8(2)10(15-13(19)20-4)12(18)16-6-5-9(7-16)11(17)14-3/h8-10H,5-7H2,1-4H3,(H,14,17)(H,15,19)/t9-,10+/m1/s1.
What are the key properties of methyl N-[(2S)-3-methyl-1-[(3R)-3-(methylcarbamoyl)pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?
methyl N-[(2S)-3-methyl-1-[(3R)-3-(methylcarbamoyl)pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate has a molecular weight of 285.34 g/mol, XLogP of -0.04, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-3-methyl-1-[(3R)-3-(methylcarbamoyl)pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 90136532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).