methyl (3R)-3-(8-azabicyclo[3.2.1]octan-3-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C16H28N2O4 — CID 70270511

IUPACmethyl (3R)-3-(8-azabicyclo[3.2.1]octan-3-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCOC(=O)C[C@@H](NC(=O)OC(C)(C)C)C1CC2CCC(C1)N2
InChIInChI=1S/C16H28N2O4/c1-16(2,3)22-15(20)18-13(9-14(19)21-4)10-7-11-5-6-12(8-10)17-11/h10-13,17H,5-9H2,1-4H3,(H,18,20)/t10?,11?,12?,13-/m1/s1
InChIKeyQQGBCNCRHHEZLS-NODFVKRRSA-N
MW312.41 g/mol
LogP1.97
Rot. Bonds4

About methyl (3R)-3-(8-azabicyclo[3.2.1]octan-3-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

methyl (3R)-3-(8-azabicyclo[3.2.1]octan-3-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 70270511) has the molecular formula C16H28N2O4 and a molecular weight of 312.41 g/mol. Its IUPAC name is methyl (3R)-3-(8-azabicyclo[3.2.1]octan-3-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Namemethyl (3R)-3-(8-azabicyclo[3.2.1]octan-3-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID70270511
Molecular FormulaC16H28N2O4
Molecular Weight312.41 g/mol
Exact Mass312.20
IUPAC Namemethyl (3R)-3-(8-azabicyclo[3.2.1]octan-3-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCOC(=O)C[C@@H](NC(=O)OC(C)(C)C)C1CC2CCC(C1)N2
InChIInChI=1S/C16H28N2O4/c1-16(2,3)22-15(20)18-13(9-14(19)21-4)10-7-11-5-6-12(8-10)17-11/h10-13,17H,5-9H2,1-4H3,(H,18,20)/t10?,11?,12?,13-/m1/s1
InChIKeyQQGBCNCRHHEZLS-NODFVKRRSA-N
XLogP1.97
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl (3R)-3-(8-azabicyclo[3.2.1]octan-3-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate with MolForge

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Related Compounds

tert-butyl (5R)-5-cyclopropyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopentanoate
CID 164726182
tert-butyl N-(1-cyclopropyl-3-oxopentyl)carbamate
CID 165465125
(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(oxan-4-yl)propanoic acid
CID 34178705
methyl 2-[4-[2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexyl]acetate
CID 142441432
tert-butyl N-[[(1S,5S)-8-azabicyclo[3.2.1]octan-3-yl]amino]carbamate
CID 98052999
tert-butyl N-[(1S)-1-cyclopentyl-2-hydroxyethyl]carbamate
CID 91195138
4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
CID 4104742
1-O-tert-butyl 4-O-methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 75487896
tert-butyl N-[1-(azetidin-3-yl)-2-hydroxyethyl]carbamate
CID 135392522
(4R)-4-cyclopropyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 169118256
methyl (3S)-3-(4-bromo-6-methylcyclohexa-2,4-dien-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 175631413
methyl (3S,4S)-3-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 18607834

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-(8-azabicyclo[3.2.1]octan-3-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of methyl (3R)-3-(8-azabicyclo[3.2.1]octan-3-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 70270511) is methyl (3R)-3-(8-azabicyclo[3.2.1]octan-3-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for methyl (3R)-3-(8-azabicyclo[3.2.1]octan-3-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for methyl (3R)-3-(8-azabicyclo[3.2.1]octan-3-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is COC(=O)C[C@@H](NC(=O)OC(C)(C)C)C1CC2CCC(C1)N2.
What is the InChIKey of methyl (3R)-3-(8-azabicyclo[3.2.1]octan-3-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is QQGBCNCRHHEZLS-NODFVKRRSA-N. The full InChI is InChI=1S/C16H28N2O4/c1-16(2,3)22-15(20)18-13(9-14(19)21-4)10-7-11-5-6-12(8-10)17-11/h10-13,17H,5-9H2,1-4H3,(H,18,20)/t10?,11?,12?,13-/m1/s1.
What are the key properties of methyl (3R)-3-(8-azabicyclo[3.2.1]octan-3-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
methyl (3R)-3-(8-azabicyclo[3.2.1]octan-3-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 312.41 g/mol, XLogP of 1.97, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-3-(8-azabicyclo[3.2.1]octan-3-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 70270511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).