3-[(2-methylpropan-2-yl)oxycarbonylamino]-8-phenylmethoxycarbonyl-8-azabicyclo[3.2.1]octane-3-carboxylic acid

C21H28N2O6 — CID 171936565

IUPAC3-[(2-methylpropan-2-yl)oxycarbonylamino]-8-phenylmethoxycarbonyl-8-azabicyclo[3.2.1]octane-3-carboxylic acid
SMILESCC(C)(C)OC(=O)NC1(C(=O)O)CC2CCC(C1)N2C(=O)OCc1ccccc1
InChIInChI=1S/C21H28N2O6/c1-20(2,3)29-18(26)22-21(17(24)25)11-15-9-10-16(12-21)23(15)19(27)28-13-14-7-5-4-6-8-14/h4-8,15-16H,9-13H2,1-3H3,(H,22,26)(H,24,25)
InChIKeyVLCNMDQNKHXABS-UHFFFAOYSA-N
MW404.46 g/mol
LogP3.30
Rot. Bonds4

About 3-[(2-methylpropan-2-yl)oxycarbonylamino]-8-phenylmethoxycarbonyl-8-azabicyclo[3.2.1]octane-3-carboxylic acid

3-[(2-methylpropan-2-yl)oxycarbonylamino]-8-phenylmethoxycarbonyl-8-azabicyclo[3.2.1]octane-3-carboxylic acid (PubChem CID 171936565) has the molecular formula C21H28N2O6 and a molecular weight of 404.46 g/mol. Its IUPAC name is 3-[(2-methylpropan-2-yl)oxycarbonylamino]-8-phenylmethoxycarbonyl-8-azabicyclo[3.2.1]octane-3-carboxylic acid.

Molecular Properties

Compound Name3-[(2-methylpropan-2-yl)oxycarbonylamino]-8-phenylmethoxycarbonyl-8-azabicyclo[3.2.1]octane-3-carboxylic acid
PubChem CID171936565
Molecular FormulaC21H28N2O6
Molecular Weight404.46 g/mol
Exact Mass404.19
IUPAC Name3-[(2-methylpropan-2-yl)oxycarbonylamino]-8-phenylmethoxycarbonyl-8-azabicyclo[3.2.1]octane-3-carboxylic acid
SMILESCC(C)(C)OC(=O)NC1(C(=O)O)CC2CCC(C1)N2C(=O)OCc1ccccc1
InChIInChI=1S/C21H28N2O6/c1-20(2,3)29-18(26)22-21(17(24)25)11-15-9-10-16(12-21)23(15)19(27)28-13-14-7-5-4-6-8-14/h4-8,15-16H,9-13H2,1-3H3,(H,22,26)(H,24,25)
InChIKeyVLCNMDQNKHXABS-UHFFFAOYSA-N
XLogP3.30
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.46
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[(2-methylpropan-2-yl)oxycarbonylamino]-8-phenylmethoxycarbonyl-8-azabicyclo[3.2.1]octane-3-carboxylic acid with MolForge

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Related Compounds

8-[(2-methylpropan-2-yl)oxycarbonyl]-3-(phenylmethoxycarbonylamino)-8-azabicyclo[3.2.1]octane-3-carboxylic acid
CID 171936778
9-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid
CID 171936572
9H-fluoren-9-ylmethyl 3-carbamoyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171936586
7-(9H-fluoren-9-ylmethoxycarbonylamino)-9-phenylmethoxycarbonyl-3-oxa-9-azabicyclo[3.3.1]nonane-7-carboxylic acid
CID 171951087
benzyl (1R,5S)-3-hydroxy-3-[2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]ethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171328280
trans-benzyl (1S,3R)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate
CID 15431586
benzyl 7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171936690
benzyl (3R)-3-methyl-4-methylidene-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate
CID 68861927
benzyl 3-hydroxy-3-(2-methylpropyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171952514
benzyl (1R,4R,7R)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-azabicyclo[5.1.0]octane-3-carboxylate
CID 155622735
benzyl 3-hydroxy-3-(2-methylphenyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171965013
benzyl 3-hydroxy-3-(2-methoxyethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171952420

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methylpropan-2-yl)oxycarbonylamino]-8-phenylmethoxycarbonyl-8-azabicyclo[3.2.1]octane-3-carboxylic acid?
The IUPAC name of 3-[(2-methylpropan-2-yl)oxycarbonylamino]-8-phenylmethoxycarbonyl-8-azabicyclo[3.2.1]octane-3-carboxylic acid (CID 171936565) is 3-[(2-methylpropan-2-yl)oxycarbonylamino]-8-phenylmethoxycarbonyl-8-azabicyclo[3.2.1]octane-3-carboxylic acid.
What is the SMILES notation for 3-[(2-methylpropan-2-yl)oxycarbonylamino]-8-phenylmethoxycarbonyl-8-azabicyclo[3.2.1]octane-3-carboxylic acid?
The canonical SMILES for 3-[(2-methylpropan-2-yl)oxycarbonylamino]-8-phenylmethoxycarbonyl-8-azabicyclo[3.2.1]octane-3-carboxylic acid is CC(C)(C)OC(=O)NC1(C(=O)O)CC2CCC(C1)N2C(=O)OCc1ccccc1.
What is the InChIKey of 3-[(2-methylpropan-2-yl)oxycarbonylamino]-8-phenylmethoxycarbonyl-8-azabicyclo[3.2.1]octane-3-carboxylic acid?
The InChIKey is VLCNMDQNKHXABS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O6/c1-20(2,3)29-18(26)22-21(17(24)25)11-15-9-10-16(12-21)23(15)19(27)28-13-14-7-5-4-6-8-14/h4-8,15-16H,9-13H2,1-3H3,(H,22,26)(H,24,25).
What are the key properties of 3-[(2-methylpropan-2-yl)oxycarbonylamino]-8-phenylmethoxycarbonyl-8-azabicyclo[3.2.1]octane-3-carboxylic acid?
3-[(2-methylpropan-2-yl)oxycarbonylamino]-8-phenylmethoxycarbonyl-8-azabicyclo[3.2.1]octane-3-carboxylic acid has a molecular weight of 404.46 g/mol, XLogP of 3.30, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methylpropan-2-yl)oxycarbonylamino]-8-phenylmethoxycarbonyl-8-azabicyclo[3.2.1]octane-3-carboxylic acid is sourced from PubChem (CID 171936565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).