(2-methyl-1-azabicyclo[2.2.2]octan-3-yl) (2R)-2-hydroxy-2-prop-1-ynylheptanoate

C18H29NO3 — CID 170902212

IUPAC(2-methyl-1-azabicyclo[2.2.2]octan-3-yl) (2R)-2-hydroxy-2-prop-1-ynylheptanoate
SMILESCC#C[C@](O)(CCCCC)C(=O)OC1C2CCN(CC2)C1C
InChIInChI=1S/C18H29NO3/c1-4-6-7-11-18(21,10-5-2)17(20)22-16-14(3)19-12-8-15(16)9-13-19/h14-16,21H,4,6-9,11-13H2,1-3H3/t14?,16?,18-/m0/s1
InChIKeyNMHNBGUPVCGDPT-PVARCSIZSA-N
MW307.43 g/mol
LogP2.35
Rot. Bonds6

About (2-methyl-1-azabicyclo[2.2.2]octan-3-yl) (2R)-2-hydroxy-2-prop-1-ynylheptanoate

(2-methyl-1-azabicyclo[2.2.2]octan-3-yl) (2R)-2-hydroxy-2-prop-1-ynylheptanoate (PubChem CID 170902212) has the molecular formula C18H29NO3 and a molecular weight of 307.43 g/mol. Its IUPAC name is (2-methyl-1-azabicyclo[2.2.2]octan-3-yl) (2R)-2-hydroxy-2-prop-1-ynylheptanoate.

Molecular Properties

Compound Name(2-methyl-1-azabicyclo[2.2.2]octan-3-yl) (2R)-2-hydroxy-2-prop-1-ynylheptanoate
PubChem CID170902212
Molecular FormulaC18H29NO3
Molecular Weight307.43 g/mol
Exact Mass307.21
IUPAC Name(2-methyl-1-azabicyclo[2.2.2]octan-3-yl) (2R)-2-hydroxy-2-prop-1-ynylheptanoate
SMILESCC#C[C@](O)(CCCCC)C(=O)OC1C2CCN(CC2)C1C
InChIInChI=1S/C18H29NO3/c1-4-6-7-11-18(21,10-5-2)17(20)22-16-14(3)19-12-8-15(16)9-13-19/h14-16,21H,4,6-9,11-13H2,1-3H3/t14?,16?,18-/m0/s1
InChIKeyNMHNBGUPVCGDPT-PVARCSIZSA-N
XLogP2.35
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.43
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

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CID 150984810
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CID 90470718
undecyl 2,2-dimethyl-6-pyrrolidin-1-ylhexanoate
CID 170975773
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] hexanoate
CID 101253937
methyl 2-(cyclopropylmethylamino)-2-methylnonanoate
CID 54894023
(2R)-2-methyl-N-[4-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-2-propoxyheptanamide
CID 100743056
heptyl (7R,8R)-7-methyl-2-oxo-1,3,5,6,7,8-hexahydropyrrolizine-1-carboxylate
CID 11426028
methyl 2-hydroxy-2-methylheptanoate
CID 80558778
methyl 2-(aminomethyl)-2-(cyclopropylmethyl)heptanoate
CID 106489994
triacontane-1,1,1-triol
CID 87376487
dodecane-1,1,1-triol
CID 22412604

Frequently Asked Questions

What is the IUPAC name of (2-methyl-1-azabicyclo[2.2.2]octan-3-yl) (2R)-2-hydroxy-2-prop-1-ynylheptanoate?
The IUPAC name of (2-methyl-1-azabicyclo[2.2.2]octan-3-yl) (2R)-2-hydroxy-2-prop-1-ynylheptanoate (CID 170902212) is (2-methyl-1-azabicyclo[2.2.2]octan-3-yl) (2R)-2-hydroxy-2-prop-1-ynylheptanoate.
What is the SMILES notation for (2-methyl-1-azabicyclo[2.2.2]octan-3-yl) (2R)-2-hydroxy-2-prop-1-ynylheptanoate?
The canonical SMILES for (2-methyl-1-azabicyclo[2.2.2]octan-3-yl) (2R)-2-hydroxy-2-prop-1-ynylheptanoate is CC#C[C@](O)(CCCCC)C(=O)OC1C2CCN(CC2)C1C.
What is the InChIKey of (2-methyl-1-azabicyclo[2.2.2]octan-3-yl) (2R)-2-hydroxy-2-prop-1-ynylheptanoate?
The InChIKey is NMHNBGUPVCGDPT-PVARCSIZSA-N. The full InChI is InChI=1S/C18H29NO3/c1-4-6-7-11-18(21,10-5-2)17(20)22-16-14(3)19-12-8-15(16)9-13-19/h14-16,21H,4,6-9,11-13H2,1-3H3/t14?,16?,18-/m0/s1.
What are the key properties of (2-methyl-1-azabicyclo[2.2.2]octan-3-yl) (2R)-2-hydroxy-2-prop-1-ynylheptanoate?
(2-methyl-1-azabicyclo[2.2.2]octan-3-yl) (2R)-2-hydroxy-2-prop-1-ynylheptanoate has a molecular weight of 307.43 g/mol, XLogP of 2.35, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-1-azabicyclo[2.2.2]octan-3-yl) (2R)-2-hydroxy-2-prop-1-ynylheptanoate is sourced from PubChem (CID 170902212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).