methyl N-[(2S)-1-[2-(acetamidomethyl)azetidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C13H23N3O4 — CID 90136547

IUPACmethyl N-[(2S)-1-[2-(acetamidomethyl)azetidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CCC1CNC(C)=O)C(C)C
InChIInChI=1S/C13H23N3O4/c1-8(2)11(15-13(19)20-4)12(18)16-6-5-10(16)7-14-9(3)17/h8,10-11H,5-7H2,1-4H3,(H,14,17)(H,15,19)/t10?,11-/m0/s1
InChIKeyOYIYSLRXLIIOQP-DTIOYNMSSA-N
MW285.34 g/mol
LogP0.10
Rot. Bonds5

About methyl N-[(2S)-1-[2-(acetamidomethyl)azetidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[2-(acetamidomethyl)azetidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 90136547) has the molecular formula C13H23N3O4 and a molecular weight of 285.34 g/mol. Its IUPAC name is methyl N-[(2S)-1-[2-(acetamidomethyl)azetidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-1-[2-(acetamidomethyl)azetidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID90136547
Molecular FormulaC13H23N3O4
Molecular Weight285.34 g/mol
Exact Mass285.17
IUPAC Namemethyl N-[(2S)-1-[2-(acetamidomethyl)azetidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CCC1CNC(C)=O)C(C)C
InChIInChI=1S/C13H23N3O4/c1-8(2)11(15-13(19)20-4)12(18)16-6-5-10(16)7-14-9(3)17/h8,10-11H,5-7H2,1-4H3,(H,14,17)(H,15,19)/t10?,11-/m0/s1
InChIKeyOYIYSLRXLIIOQP-DTIOYNMSSA-N
XLogP0.10
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 50.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl N-[(2S)-3-methyl-1-[(2R)-2-(2-methylpropyl)azetidin-1-yl]-1-oxobutan-2-yl]carbamate
CID 58185514
methyl N-[(2S)-3-methyl-1-[(2S)-2-[(2-methylpropanoylamino)methyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
CID 58185301
N-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidin-2-yl]methyl]acetamide
CID 66567586
methyl N-[(2S)-1-[(2S)-2-tert-butylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;sulfane
CID 159229738
methyl N-[(2S)-1-[(2S,4S)-4-methoxy-2-pentan-3-ylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 68573958
methyl N-[(2S)-1-[(2S,4R)-2,4-di(propan-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 58536799
methyl N-[1-[(6S)-6-(hydroperoxymethyl)-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 134352209
methyl 2-[5-[2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]acetate
CID 123145399
methyl N-[(2S)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]carbamate
CID 58449518
methyl N-[(2S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 118549134
(2S,4S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidine-2-carboxylic acid
CID 123195717
methyl N-[(2S)-3-methyl-1-[(2S)-2-[[(6-methyl-1,3-benzothiazol-2-yl)amino]methyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
CID 123153695

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[2-(acetamidomethyl)azetidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-1-[2-(acetamidomethyl)azetidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 90136547) is methyl N-[(2S)-1-[2-(acetamidomethyl)azetidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-1-[2-(acetamidomethyl)azetidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-1-[2-(acetamidomethyl)azetidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CCC1CNC(C)=O)C(C)C.
What is the InChIKey of methyl N-[(2S)-1-[2-(acetamidomethyl)azetidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is OYIYSLRXLIIOQP-DTIOYNMSSA-N. The full InChI is InChI=1S/C13H23N3O4/c1-8(2)11(15-13(19)20-4)12(18)16-6-5-10(16)7-14-9(3)17/h8,10-11H,5-7H2,1-4H3,(H,14,17)(H,15,19)/t10?,11-/m0/s1.
What are the key properties of methyl N-[(2S)-1-[2-(acetamidomethyl)azetidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
methyl N-[(2S)-1-[2-(acetamidomethyl)azetidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 285.34 g/mol, XLogP of 0.10, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-1-[2-(acetamidomethyl)azetidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 90136547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).