tert-butyl-[(3R)-1-(7-oxabicyclo[2.2.1]heptan-1-ylmethyl)pyrrolidin-3-yl]carbamic acid

C16H28N2O3 — CID 67128784

IUPACtert-butyl-[(3R)-1-(7-oxabicyclo[2.2.1]heptan-1-ylmethyl)pyrrolidin-3-yl]carbamic acid
SMILESCC(C)(C)N(C(=O)O)[C@@H]1CCN(CC23CCC(CC2)O3)C1
InChIInChI=1S/C16H28N2O3/c1-15(2,3)18(14(19)20)12-6-9-17(10-12)11-16-7-4-13(21-16)5-8-16/h12-13H,4-11H2,1-3H3,(H,19,20)/t12-,13?,16?/m1/s1
InChIKeyQPLCCWNBKGVFDL-VEAWUBTESA-N
MW296.41 g/mol
LogP2.55
Rot. Bonds3

About tert-butyl-[(3R)-1-(7-oxabicyclo[2.2.1]heptan-1-ylmethyl)pyrrolidin-3-yl]carbamic acid

tert-butyl-[(3R)-1-(7-oxabicyclo[2.2.1]heptan-1-ylmethyl)pyrrolidin-3-yl]carbamic acid (PubChem CID 67128784) has the molecular formula C16H28N2O3 and a molecular weight of 296.41 g/mol. Its IUPAC name is tert-butyl-[(3R)-1-(7-oxabicyclo[2.2.1]heptan-1-ylmethyl)pyrrolidin-3-yl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[(3R)-1-(7-oxabicyclo[2.2.1]heptan-1-ylmethyl)pyrrolidin-3-yl]carbamic acid
PubChem CID67128784
Molecular FormulaC16H28N2O3
Molecular Weight296.41 g/mol
Exact Mass296.21
IUPAC Nametert-butyl-[(3R)-1-(7-oxabicyclo[2.2.1]heptan-1-ylmethyl)pyrrolidin-3-yl]carbamic acid
SMILESCC(C)(C)N(C(=O)O)[C@@H]1CCN(CC23CCC(CC2)O3)C1
InChIInChI=1S/C16H28N2O3/c1-15(2,3)18(14(19)20)12-6-9-17(10-12)11-16-7-4-13(21-16)5-8-16/h12-13H,4-11H2,1-3H3,(H,19,20)/t12-,13?,16?/m1/s1
InChIKeyQPLCCWNBKGVFDL-VEAWUBTESA-N
XLogP2.55
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl-[(3R)-1-(7-oxabicyclo[2.2.1]heptan-1-ylmethyl)pyrrolidin-3-yl]carbamic acid with MolForge

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Related Compounds

tert-butyl-[(3R)-1-(2,2-difluoroethyl)pyrrolidin-3-yl]carbamic acid
CID 87400889
tert-butyl N-[(3R)-1-(7-oxabicyclo[2.2.1]heptan-1-ylmethyl)pyrrolidin-3-yl]carbamate
CID 86628130
tert-butyl-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]carbamic acid
CID 170313052
tert-butyl-[(3S)-1-(2,2-dimethyloxan-4-yl)pyrrolidin-3-yl]carbamic acid
CID 67169940
2-methyl-2-[[(1S,5S)-3-methyl-8-oxa-3-azabicyclo[3.2.1]octan-1-yl]methyl]butanoic acid
CID 146433979
tert-butyl-[4-(dicyclopropylamino)cyclohexyl]carbamic acid
CID 67126555
tert-butyl(6-oxabicyclo[3.1.0]hexan-3-yl)carbamic acid
CID 130431191
tert-butyl-[(3R)-1-[(1R,2R)-2-hydroxycyclohexyl]pyrrolidin-3-yl]carbamic acid
CID 66787733
tert-butyl-(1-cyclobutylpiperidin-4-yl)carbamic acid
CID 66868621
tert-butyl-[1-[3-(2,5-difluorophenyl)prop-2-enyl]piperidin-4-yl]carbamic acid
CID 66773409
tert-butyl-(3-morpholin-4-ylcyclobutyl)carbamic acid
CID 175312691
tert-butyl-[(1R,3S)-3-fluorocyclopentyl]carbamic acid
CID 166789898

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(3R)-1-(7-oxabicyclo[2.2.1]heptan-1-ylmethyl)pyrrolidin-3-yl]carbamic acid?
The IUPAC name of tert-butyl-[(3R)-1-(7-oxabicyclo[2.2.1]heptan-1-ylmethyl)pyrrolidin-3-yl]carbamic acid (CID 67128784) is tert-butyl-[(3R)-1-(7-oxabicyclo[2.2.1]heptan-1-ylmethyl)pyrrolidin-3-yl]carbamic acid.
What is the SMILES notation for tert-butyl-[(3R)-1-(7-oxabicyclo[2.2.1]heptan-1-ylmethyl)pyrrolidin-3-yl]carbamic acid?
The canonical SMILES for tert-butyl-[(3R)-1-(7-oxabicyclo[2.2.1]heptan-1-ylmethyl)pyrrolidin-3-yl]carbamic acid is CC(C)(C)N(C(=O)O)[C@@H]1CCN(CC23CCC(CC2)O3)C1.
What is the InChIKey of tert-butyl-[(3R)-1-(7-oxabicyclo[2.2.1]heptan-1-ylmethyl)pyrrolidin-3-yl]carbamic acid?
The InChIKey is QPLCCWNBKGVFDL-VEAWUBTESA-N. The full InChI is InChI=1S/C16H28N2O3/c1-15(2,3)18(14(19)20)12-6-9-17(10-12)11-16-7-4-13(21-16)5-8-16/h12-13H,4-11H2,1-3H3,(H,19,20)/t12-,13?,16?/m1/s1.
What are the key properties of tert-butyl-[(3R)-1-(7-oxabicyclo[2.2.1]heptan-1-ylmethyl)pyrrolidin-3-yl]carbamic acid?
tert-butyl-[(3R)-1-(7-oxabicyclo[2.2.1]heptan-1-ylmethyl)pyrrolidin-3-yl]carbamic acid has a molecular weight of 296.41 g/mol, XLogP of 2.55, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(3R)-1-(7-oxabicyclo[2.2.1]heptan-1-ylmethyl)pyrrolidin-3-yl]carbamic acid is sourced from PubChem (CID 67128784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).