methyl N-[(2S)-1-[(3S)-3-carbamoyl-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C14H23N3O4 — CID 68574067

IUPACmethyl N-[(2S)-1-[(3S)-3-carbamoyl-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1C2CCC(C2)[C@H]1C(N)=O)C(C)C
InChIInChI=1S/C14H23N3O4/c1-7(2)10(16-14(20)21-3)13(19)17-9-5-4-8(6-9)11(17)12(15)18/h7-11H,4-6H2,1-3H3,(H2,15,18)(H,16,20)/t8?,9?,10-,11-/m0/s1
InChIKeyQSNIHAVFGWAFKC-TVUZUIDESA-N
MW297.36 g/mol
LogP0.23
Rot. Bonds4

About methyl N-[(2S)-1-[(3S)-3-carbamoyl-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(3S)-3-carbamoyl-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 68574067) has the molecular formula C14H23N3O4 and a molecular weight of 297.36 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(3S)-3-carbamoyl-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-1-[(3S)-3-carbamoyl-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID68574067
Molecular FormulaC14H23N3O4
Molecular Weight297.36 g/mol
Exact Mass297.17
IUPAC Namemethyl N-[(2S)-1-[(3S)-3-carbamoyl-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1C2CCC(C2)[C@H]1C(N)=O)C(C)C
InChIInChI=1S/C14H23N3O4/c1-7(2)10(16-14(20)21-3)13(19)17-9-5-4-8(6-9)11(17)12(15)18/h7-11H,4-6H2,1-3H3,(H2,15,18)(H,16,20)/t8?,9?,10-,11-/m0/s1
InChIKeyQSNIHAVFGWAFKC-TVUZUIDESA-N
XLogP0.23
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.36
LogP ≤ 50.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptane-3-carboxylic acid
CID 90137543
methyl N-[(2S)-3-methyl-1-oxo-1-[(1S,3S,4R)-3-propan-2-yl-2-azabicyclo[2.2.1]heptan-2-yl]butan-2-yl]carbamate
CID 66831134
methyl N-[(2S)-3-methyl-1-oxo-1-[(1S,3R,4R)-3-propan-2-yl-2-azabicyclo[2.2.1]heptan-2-yl]butan-2-yl]carbamate
CID 58300269
[2-(4-bromophenyl)-2-oxoethyl] 2-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptane-3-carboxylate
CID 90201804
methyl N-[(2S)-1-[(3S)-3-[[4-[(2S,5S)-1-(4-tert-butylphenyl)-5-[4-[[(3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]phenyl]pyrrolidin-2-yl]phenyl]carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 59616706
methyl N-[(2S)-3-methyl-1-oxo-1-[(1R,3S,5R)-3-propan-2-yl-2-azabicyclo[3.1.0]hexan-2-yl]butan-2-yl]carbamate
CID 58185298
[2-[4-[7-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptane-3-carbonyl]oxyacetyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]phenyl]-2-oxoethyl] (1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptane-3-carboxylate
CID 90137447
(1R,3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid
CID 129094814
methyl N-[(2S)-3-methyl-1-oxo-1-(2-propan-2-yl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl)butan-2-yl]carbamate
CID 67989788
methyl N-[(2S)-1-[(1R,3S,4S)-3-[6-[4-[4-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]phenyl]phenyl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 67506544
methyl N-[(2S)-1-[(1R,3S,4R)-3-[5-[4-[4-[2-[(1R,3S,4R)-2-[(2S,3S)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 53339198
methyl N-[(2S)-1-[(1R,3S,4R)-3-(6-bromo-1H-benzimidazol-2-yl)-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 59611091

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(3S)-3-carbamoyl-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-1-[(3S)-3-carbamoyl-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 68574067) is methyl N-[(2S)-1-[(3S)-3-carbamoyl-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-1-[(3S)-3-carbamoyl-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-1-[(3S)-3-carbamoyl-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1C2CCC(C2)[C@H]1C(N)=O)C(C)C.
What is the InChIKey of methyl N-[(2S)-1-[(3S)-3-carbamoyl-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is QSNIHAVFGWAFKC-TVUZUIDESA-N. The full InChI is InChI=1S/C14H23N3O4/c1-7(2)10(16-14(20)21-3)13(19)17-9-5-4-8(6-9)11(17)12(15)18/h7-11H,4-6H2,1-3H3,(H2,15,18)(H,16,20)/t8?,9?,10-,11-/m0/s1.
What are the key properties of methyl N-[(2S)-1-[(3S)-3-carbamoyl-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
methyl N-[(2S)-1-[(3S)-3-carbamoyl-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 297.36 g/mol, XLogP of 0.23, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-1-[(3S)-3-carbamoyl-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 68574067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).