methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[8-(3,3,3-trifluoropropyl)-8-azabicyclo[3.2.1]octan-3-yl]acetate

C18H29F3N2O4 — CID 59575613

IUPACmethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[8-(3,3,3-trifluoropropyl)-8-azabicyclo[3.2.1]octan-3-yl]acetate
SMILESCOC(=O)[C@@H](NC(=O)OC(C)(C)C)C1CC2CCC(C1)N2CCC(F)(F)F
InChIInChI=1S/C18H29F3N2O4/c1-17(2,3)27-16(25)22-14(15(24)26-4)11-9-12-5-6-13(10-11)23(12)8-7-18(19,20)21/h11-14H,5-10H2,1-4H3,(H,22,25)/t11?,12?,13?,14-/m0/s1
InChIKeyQYYAWWFXCACPIN-XOZUOACSSA-N
MW394.43 g/mol
LogP3.25
Rot. Bonds5

About methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[8-(3,3,3-trifluoropropyl)-8-azabicyclo[3.2.1]octan-3-yl]acetate

methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[8-(3,3,3-trifluoropropyl)-8-azabicyclo[3.2.1]octan-3-yl]acetate (PubChem CID 59575613) has the molecular formula C18H29F3N2O4 and a molecular weight of 394.43 g/mol. Its IUPAC name is methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[8-(3,3,3-trifluoropropyl)-8-azabicyclo[3.2.1]octan-3-yl]acetate.

Molecular Properties

Compound Namemethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[8-(3,3,3-trifluoropropyl)-8-azabicyclo[3.2.1]octan-3-yl]acetate
PubChem CID59575613
Molecular FormulaC18H29F3N2O4
Molecular Weight394.43 g/mol
Exact Mass394.21
IUPAC Namemethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[8-(3,3,3-trifluoropropyl)-8-azabicyclo[3.2.1]octan-3-yl]acetate
SMILESCOC(=O)[C@@H](NC(=O)OC(C)(C)C)C1CC2CCC(C1)N2CCC(F)(F)F
InChIInChI=1S/C18H29F3N2O4/c1-17(2,3)27-16(25)22-14(15(24)26-4)11-9-12-5-6-13(10-11)23(12)8-7-18(19,20)21/h11-14H,5-10H2,1-4H3,(H,22,25)/t11?,12?,13?,14-/m0/s1
InChIKeyQYYAWWFXCACPIN-XOZUOACSSA-N
XLogP3.25
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[8-(3,3,3-trifluoropropyl)-8-azabicyclo[3.2.1]octan-3-yl]acetate with MolForge

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Related Compounds

methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-piperidin-4-ylacetate
CID 86309585
(2S)-2-[8-(cyclohexylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 68770292
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(oxan-4-yl)acetate
CID 42614608
methyl 2-(1-acetylazetidin-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 169194354
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-oxocyclohexyl)acetate
CID 58911914
3-[2-methoxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoethyl]azetidine-1-carboxylic acid
CID 141430823
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid
CID 59575585
tert-butyl N-[(1S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]carbamate
CID 98043496
tert-butyl N-[(1S,5R)-8-(3-methyliminopropyl)-8-azabicyclo[3.2.1]octan-3-yl]carbamate
CID 167079450
methyl 2-[(1R,5S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-8-azabicyclo[3.2.1]octan-8-yl]acetate;molecular hydrogen
CID 163375136
tert-butyl N-(8-propan-2-yl-8-azabicyclo[3.2.1]octan-3-yl)carbamate
CID 146394343
tert-butyl N-[3-(4,4,4-trifluorobutylamino)cyclopentyl]carbamate
CID 115516381

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[8-(3,3,3-trifluoropropyl)-8-azabicyclo[3.2.1]octan-3-yl]acetate?
The IUPAC name of methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[8-(3,3,3-trifluoropropyl)-8-azabicyclo[3.2.1]octan-3-yl]acetate (CID 59575613) is methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[8-(3,3,3-trifluoropropyl)-8-azabicyclo[3.2.1]octan-3-yl]acetate.
What is the SMILES notation for methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[8-(3,3,3-trifluoropropyl)-8-azabicyclo[3.2.1]octan-3-yl]acetate?
The canonical SMILES for methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[8-(3,3,3-trifluoropropyl)-8-azabicyclo[3.2.1]octan-3-yl]acetate is COC(=O)[C@@H](NC(=O)OC(C)(C)C)C1CC2CCC(C1)N2CCC(F)(F)F.
What is the InChIKey of methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[8-(3,3,3-trifluoropropyl)-8-azabicyclo[3.2.1]octan-3-yl]acetate?
The InChIKey is QYYAWWFXCACPIN-XOZUOACSSA-N. The full InChI is InChI=1S/C18H29F3N2O4/c1-17(2,3)27-16(25)22-14(15(24)26-4)11-9-12-5-6-13(10-11)23(12)8-7-18(19,20)21/h11-14H,5-10H2,1-4H3,(H,22,25)/t11?,12?,13?,14-/m0/s1.
What are the key properties of methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[8-(3,3,3-trifluoropropyl)-8-azabicyclo[3.2.1]octan-3-yl]acetate?
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[8-(3,3,3-trifluoropropyl)-8-azabicyclo[3.2.1]octan-3-yl]acetate has a molecular weight of 394.43 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[8-(3,3,3-trifluoropropyl)-8-azabicyclo[3.2.1]octan-3-yl]acetate is sourced from PubChem (CID 59575613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).