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

C19H32N2O5 — CID 170010554

IUPACtert-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
SMILESCOCC1[C@@H]2C[C@@H](CC2=O)N1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C
InChIInChI=1S/C19H32N2O5/c1-18(2,3)15(20-17(24)26-19(4,5)6)16(23)21-11-8-12(14(22)9-11)13(21)10-25-7/h11-13,15H,8-10H2,1-7H3,(H,20,24)/t11-,12-,13?,15+/m0/s1
InChIKeyMQMVEIPBUJGTCA-OCLBVPJSSA-N
MW368.47 g/mol
LogP2.13
Rot. Bonds4

About 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

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 (PubChem CID 170010554) has the molecular formula C19H32N2O5 and a molecular weight of 368.47 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID170010554
Molecular FormulaC19H32N2O5
Molecular Weight368.47 g/mol
Exact Mass368.23
IUPAC Nametert-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
SMILESCOCC1[C@@H]2C[C@@H](CC2=O)N1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C
InChIInChI=1S/C19H32N2O5/c1-18(2,3)15(20-17(24)26-19(4,5)6)16(23)21-11-8-12(14(22)9-11)13(21)10-25-7/h11-13,15H,8-10H2,1-7H3,(H,20,24)/t11-,12-,13?,15+/m0/s1
InChIKeyMQMVEIPBUJGTCA-OCLBVPJSSA-N
XLogP2.13
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.47
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

methyl (1S,3S,4S)-2-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-5,5-difluoro-2-azabicyclo[2.2.1]heptane-3-carboxylate
CID 170010555
tert-butyl N-[(2S)-1-[(1S,4S)-5-(2-aminoacetyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 70254788
methyl (2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-hydroxypyrrolidine-2-carboxylate
CID 58593762
methyl 1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-3,4-diethylpyrrolidine-2-carboxylate
CID 91583270
tert-butyl N-[(2S)-3,3-dimethyl-1-oxo-1-pyrrol-1-ylbutan-2-yl]carbamate
CID 174773944
(2R)-1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 175477236
(2S)-1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 142754245
tert-butyl (3R)-3-[[2-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]-2-oxohexanoate
CID 58605986
tert-butyl N-[(1S)-1-cyclohexyl-2-[(1R,4S)-3-(hydroxymethyl)-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]carbamate
CID 170010229
(1S,2S,3S,6R,7R,8R,10S)-4-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3-carboxylic acid
CID 167425087
tert-butyl N-[(2R)-1-fluoro-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 86760074
tert-butyl N-(2,2-dimethyl-4-oxopentan-3-yl)carbamate;ethane
CID 145466117

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COCC1[C@@H]2C[C@@H](CC2=O)N1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C.
What is the InChIKey of 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?
The InChIKey is MQMVEIPBUJGTCA-OCLBVPJSSA-N. The full InChI is InChI=1S/C19H32N2O5/c1-18(2,3)15(20-17(24)26-19(4,5)6)16(23)21-11-8-12(14(22)9-11)13(21)10-25-7/h11-13,15H,8-10H2,1-7H3,(H,20,24)/t11-,12-,13?,15+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 368.47 g/mol, XLogP of 2.13, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170010554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).