2-[(1S,5S)-8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid

C14H23NO4 — CID 98126153

IUPAC2-[(1S,5S)-8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid
SMILESCC(C)(C)OC(=O)N1[C@H]2CC[C@H]1CC(CC(=O)O)C2
InChIInChI=1S/C14H23NO4/c1-14(2,3)19-13(18)15-10-4-5-11(15)7-9(6-10)8-12(16)17/h9-11H,4-8H2,1-3H3,(H,16,17)/t10-,11-/m0/s1
InChIKeyHMKCWYNKAMRVGY-QWRGUYRKSA-N
MW269.34 g/mol
LogP2.64
Rot. Bonds2

About 2-[(1S,5S)-8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid

2-[(1S,5S)-8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid (PubChem CID 98126153) has the molecular formula C14H23NO4 and a molecular weight of 269.34 g/mol. Its IUPAC name is 2-[(1S,5S)-8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(1S,5S)-8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid
PubChem CID98126153
Molecular FormulaC14H23NO4
Molecular Weight269.34 g/mol
Exact Mass269.16
IUPAC Name2-[(1S,5S)-8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid
SMILESCC(C)(C)OC(=O)N1[C@H]2CC[C@H]1CC(CC(=O)O)C2
InChIInChI=1S/C14H23NO4/c1-14(2,3)19-13(18)15-10-4-5-11(15)7-9(6-10)8-12(16)17/h9-11H,4-8H2,1-3H3,(H,16,17)/t10-,11-/m0/s1
InChIKeyHMKCWYNKAMRVGY-QWRGUYRKSA-N
XLogP2.64
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[(1S,5S)-8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid with MolForge

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Related Compounds

tert-butyl (1R,5R)-3-(hydroxymethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 98043302
tert-butyl (1S,5R)-3-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 144814755
tert-butyl 3-(2-methoxyethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 68911164
(5R)-8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid
CID 127053664
2-(8-propan-2-yloxycarbonyl-8-azabicyclo[3.2.1]octan-3-yl)acetic acid
CID 79608218
tert-butyl (5R)-3-formyl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 170038302
tert-butyl 3-(2-hydroxyethyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 135396485
tert-butyl (1S,5R)-3-[2-(4-chlorophenyl)-2-oxoethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 69446830
tert-butyl (5R)-6-azabicyclo[3.1.1]heptane-6-carboxylate
CID 169176648
tert-butyl (5S)-3-nitroso-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 129066561
tert-butyl (1S,5S)-3-(methylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 98122671
2-[8-(tert-butylcarbamoyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid
CID 79608579

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,5S)-8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid?
The IUPAC name of 2-[(1S,5S)-8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid (CID 98126153) is 2-[(1S,5S)-8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid.
What is the SMILES notation for 2-[(1S,5S)-8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid?
The canonical SMILES for 2-[(1S,5S)-8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid is CC(C)(C)OC(=O)N1[C@H]2CC[C@H]1CC(CC(=O)O)C2.
What is the InChIKey of 2-[(1S,5S)-8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid?
The InChIKey is HMKCWYNKAMRVGY-QWRGUYRKSA-N. The full InChI is InChI=1S/C14H23NO4/c1-14(2,3)19-13(18)15-10-4-5-11(15)7-9(6-10)8-12(16)17/h9-11H,4-8H2,1-3H3,(H,16,17)/t10-,11-/m0/s1.
What are the key properties of 2-[(1S,5S)-8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid?
2-[(1S,5S)-8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid has a molecular weight of 269.34 g/mol, XLogP of 2.64, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,5S)-8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid is sourced from PubChem (CID 98126153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).