propan-2-yl 3-hydroxy-8-[(1R)-1-phenylethyl]-8-azabicyclo[3.2.1]octane-2-carboxylate

C19H27NO3 — CID 164674512

IUPACpropan-2-yl 3-hydroxy-8-[(1R)-1-phenylethyl]-8-azabicyclo[3.2.1]octane-2-carboxylate
SMILESCC(C)OC(=O)C1C(O)CC2CCC1N2[C@H](C)c1ccccc1
InChIInChI=1S/C19H27NO3/c1-12(2)23-19(22)18-16-10-9-15(11-17(18)21)20(16)13(3)14-7-5-4-6-8-14/h4-8,12-13,15-18,21H,9-11H2,1-3H3/t13-,15?,16?,17?,18?/m1/s1
InChIKeyKWWDCQBCFTUCTI-MZHSRFCDSA-N
MW317.43 g/mol
LogP2.91
Rot. Bonds4

About propan-2-yl 3-hydroxy-8-[(1R)-1-phenylethyl]-8-azabicyclo[3.2.1]octane-2-carboxylate

propan-2-yl 3-hydroxy-8-[(1R)-1-phenylethyl]-8-azabicyclo[3.2.1]octane-2-carboxylate (PubChem CID 164674512) has the molecular formula C19H27NO3 and a molecular weight of 317.43 g/mol. Its IUPAC name is propan-2-yl 3-hydroxy-8-[(1R)-1-phenylethyl]-8-azabicyclo[3.2.1]octane-2-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 3-hydroxy-8-[(1R)-1-phenylethyl]-8-azabicyclo[3.2.1]octane-2-carboxylate
PubChem CID164674512
Molecular FormulaC19H27NO3
Molecular Weight317.43 g/mol
Exact Mass317.20
IUPAC Namepropan-2-yl 3-hydroxy-8-[(1R)-1-phenylethyl]-8-azabicyclo[3.2.1]octane-2-carboxylate
SMILESCC(C)OC(=O)C1C(O)CC2CCC1N2[C@H](C)c1ccccc1
InChIInChI=1S/C19H27NO3/c1-12(2)23-19(22)18-16-10-9-15(11-17(18)21)20(16)13(3)14-7-5-4-6-8-14/h4-8,12-13,15-18,21H,9-11H2,1-3H3/t13-,15?,16?,17?,18?/m1/s1
InChIKeyKWWDCQBCFTUCTI-MZHSRFCDSA-N
XLogP2.91
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze propan-2-yl 3-hydroxy-8-[(1R)-1-phenylethyl]-8-azabicyclo[3.2.1]octane-2-carboxylate with MolForge

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Related Compounds

((1S,5R)-8-Methyl-8-Azabicyclo(3.2.1)Octan-3-Yl) (2R)-3-Hydroxy-2-Phenylpropanoate
CID 637577
Benzeneacetic acid, alpha-(hydroxymethyl)-, (3-endo)-8-methyl-8-azabicyclo(3.2.1)oct-3-yl ester, (alphaS)-
CID 154417
Npc209773
CID 174174
(endo,Anti)-(1)-3-(3-hydroxy-1-oxo-2-phenylpropoxy)-8-isopropyl-8-methyl-8-azoniabicyclo(3.2.1)octane bromide
CID 657308
Ipratropium
CID 657309
Atropine oxide
CID 3000668
Atrovent Hfa
CID 3746
(8-Methyl-8-Azabicyclo(3.2.1)Octan-3-Yl) 3-Hydroxy-2-Phenylpropanoate
CID 3661
1-Hyoscyamine
CID 64692
Troparil
CID 170832
Methylatropine bromide
CID 656597
Cinnamoylcocaine
CID 6440936

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-hydroxy-8-[(1R)-1-phenylethyl]-8-azabicyclo[3.2.1]octane-2-carboxylate?
The IUPAC name of propan-2-yl 3-hydroxy-8-[(1R)-1-phenylethyl]-8-azabicyclo[3.2.1]octane-2-carboxylate (CID 164674512) is propan-2-yl 3-hydroxy-8-[(1R)-1-phenylethyl]-8-azabicyclo[3.2.1]octane-2-carboxylate.
What is the SMILES notation for propan-2-yl 3-hydroxy-8-[(1R)-1-phenylethyl]-8-azabicyclo[3.2.1]octane-2-carboxylate?
The canonical SMILES for propan-2-yl 3-hydroxy-8-[(1R)-1-phenylethyl]-8-azabicyclo[3.2.1]octane-2-carboxylate is CC(C)OC(=O)C1C(O)CC2CCC1N2[C@H](C)c1ccccc1.
What is the InChIKey of propan-2-yl 3-hydroxy-8-[(1R)-1-phenylethyl]-8-azabicyclo[3.2.1]octane-2-carboxylate?
The InChIKey is KWWDCQBCFTUCTI-MZHSRFCDSA-N. The full InChI is InChI=1S/C19H27NO3/c1-12(2)23-19(22)18-16-10-9-15(11-17(18)21)20(16)13(3)14-7-5-4-6-8-14/h4-8,12-13,15-18,21H,9-11H2,1-3H3/t13-,15?,16?,17?,18?/m1/s1.
What are the key properties of propan-2-yl 3-hydroxy-8-[(1R)-1-phenylethyl]-8-azabicyclo[3.2.1]octane-2-carboxylate?
propan-2-yl 3-hydroxy-8-[(1R)-1-phenylethyl]-8-azabicyclo[3.2.1]octane-2-carboxylate has a molecular weight of 317.43 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-hydroxy-8-[(1R)-1-phenylethyl]-8-azabicyclo[3.2.1]octane-2-carboxylate is sourced from PubChem (CID 164674512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).