methyl N-[(2S)-3-methyl-1-oxo-1-[(1R,3R,4R)-5-oxo-3-propan-2-yl-2-azabicyclo[2.2.1]heptan-2-yl]butan-2-yl]carbamate

C16H26N2O4 — CID 58185594

IUPACmethyl N-[(2S)-3-methyl-1-oxo-1-[(1R,3R,4R)-5-oxo-3-propan-2-yl-2-azabicyclo[2.2.1]heptan-2-yl]butan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1[C@H]2CC(=O)[C@H](C2)[C@H]1C(C)C)C(C)C
InChIInChI=1S/C16H26N2O4/c1-8(2)13(17-16(21)22-5)15(20)18-10-6-11(12(19)7-10)14(18)9(3)4/h8-11,13-14H,6-7H2,1-5H3,(H,17,21)/t10-,11+,13+,14-/m1/s1
InChIKeyHJSSNURNKOFZOI-UVLXDEKHSA-N
MW310.39 g/mol
LogP1.58
Rot. Bonds4

About methyl N-[(2S)-3-methyl-1-oxo-1-[(1R,3R,4R)-5-oxo-3-propan-2-yl-2-azabicyclo[2.2.1]heptan-2-yl]butan-2-yl]carbamate

methyl N-[(2S)-3-methyl-1-oxo-1-[(1R,3R,4R)-5-oxo-3-propan-2-yl-2-azabicyclo[2.2.1]heptan-2-yl]butan-2-yl]carbamate (PubChem CID 58185594) has the molecular formula C16H26N2O4 and a molecular weight of 310.39 g/mol. Its IUPAC name is methyl N-[(2S)-3-methyl-1-oxo-1-[(1R,3R,4R)-5-oxo-3-propan-2-yl-2-azabicyclo[2.2.1]heptan-2-yl]butan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-3-methyl-1-oxo-1-[(1R,3R,4R)-5-oxo-3-propan-2-yl-2-azabicyclo[2.2.1]heptan-2-yl]butan-2-yl]carbamate
PubChem CID58185594
Molecular FormulaC16H26N2O4
Molecular Weight310.39 g/mol
Exact Mass310.19
IUPAC Namemethyl N-[(2S)-3-methyl-1-oxo-1-[(1R,3R,4R)-5-oxo-3-propan-2-yl-2-azabicyclo[2.2.1]heptan-2-yl]butan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1[C@H]2CC(=O)[C@H](C2)[C@H]1C(C)C)C(C)C
InChIInChI=1S/C16H26N2O4/c1-8(2)13(17-16(21)22-5)15(20)18-10-6-11(12(19)7-10)14(18)9(3)4/h8-11,13-14H,6-7H2,1-5H3,(H,17,21)/t10-,11+,13+,14-/m1/s1
InChIKeyHJSSNURNKOFZOI-UVLXDEKHSA-N
XLogP1.58
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.39
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl N-[(2S)-3-methyl-1-oxo-1-[(1R,3R,4R)-5-oxo-3-propan-2-yl-2-azabicyclo[2.2.1]heptan-2-yl]butan-2-yl]carbamate with MolForge

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Launch Full Analysis

Related Compounds

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
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)-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
(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-pyrrolidin-1-ylbutan-2-yl]carbamate
CID 58449518
methyl N-[(2S)-1-[(3S)-3-carbamoyl-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 68574067
(1R,3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid
CID 129094814
tert-butyl N-[(2S)-1-[(1S,4S)-3-(methoxymethyl)-5-oxo-2-azabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 170010554
1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-4-oxopyrrolidine-2-carboxylic acid
CID 66620290
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-[(2S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 118549134

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-3-methyl-1-oxo-1-[(1R,3R,4R)-5-oxo-3-propan-2-yl-2-azabicyclo[2.2.1]heptan-2-yl]butan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-3-methyl-1-oxo-1-[(1R,3R,4R)-5-oxo-3-propan-2-yl-2-azabicyclo[2.2.1]heptan-2-yl]butan-2-yl]carbamate (CID 58185594) is methyl N-[(2S)-3-methyl-1-oxo-1-[(1R,3R,4R)-5-oxo-3-propan-2-yl-2-azabicyclo[2.2.1]heptan-2-yl]butan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-3-methyl-1-oxo-1-[(1R,3R,4R)-5-oxo-3-propan-2-yl-2-azabicyclo[2.2.1]heptan-2-yl]butan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-3-methyl-1-oxo-1-[(1R,3R,4R)-5-oxo-3-propan-2-yl-2-azabicyclo[2.2.1]heptan-2-yl]butan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1[C@H]2CC(=O)[C@H](C2)[C@H]1C(C)C)C(C)C.
What is the InChIKey of methyl N-[(2S)-3-methyl-1-oxo-1-[(1R,3R,4R)-5-oxo-3-propan-2-yl-2-azabicyclo[2.2.1]heptan-2-yl]butan-2-yl]carbamate?
The InChIKey is HJSSNURNKOFZOI-UVLXDEKHSA-N. The full InChI is InChI=1S/C16H26N2O4/c1-8(2)13(17-16(21)22-5)15(20)18-10-6-11(12(19)7-10)14(18)9(3)4/h8-11,13-14H,6-7H2,1-5H3,(H,17,21)/t10-,11+,13+,14-/m1/s1.
What are the key properties of methyl N-[(2S)-3-methyl-1-oxo-1-[(1R,3R,4R)-5-oxo-3-propan-2-yl-2-azabicyclo[2.2.1]heptan-2-yl]butan-2-yl]carbamate?
methyl N-[(2S)-3-methyl-1-oxo-1-[(1R,3R,4R)-5-oxo-3-propan-2-yl-2-azabicyclo[2.2.1]heptan-2-yl]butan-2-yl]carbamate has a molecular weight of 310.39 g/mol, XLogP of 1.58, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-3-methyl-1-oxo-1-[(1R,3R,4R)-5-oxo-3-propan-2-yl-2-azabicyclo[2.2.1]heptan-2-yl]butan-2-yl]carbamate is sourced from PubChem (CID 58185594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).