ethyl 3-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate

C20H35N3O4 — CID 53385781

IUPACethyl 3-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCCOC(=O)N1C2CCC1CC(N1CCC[C@@H](NC(=O)OC(C)(C)C)C1)C2
InChIInChI=1S/C20H35N3O4/c1-5-26-19(25)23-15-8-9-16(23)12-17(11-15)22-10-6-7-14(13-22)21-18(24)27-20(2,3)4/h14-17H,5-13H2,1-4H3,(H,21,24)/t14-,15?,16?,17?/m1/s1
InChIKeyULPPHYQOQBGZRL-UKBSLWIUSA-N
MW381.52 g/mol
LogP3.13
Rot. Bonds3

About ethyl 3-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate

ethyl 3-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 53385781) has the molecular formula C20H35N3O4 and a molecular weight of 381.52 g/mol. Its IUPAC name is ethyl 3-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID53385781
Molecular FormulaC20H35N3O4
Molecular Weight381.52 g/mol
Exact Mass381.26
IUPAC Nameethyl 3-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCCOC(=O)N1C2CCC1CC(N1CCC[C@@H](NC(=O)OC(C)(C)C)C1)C2
InChIInChI=1S/C20H35N3O4/c1-5-26-19(25)23-15-8-9-16(23)12-17(11-15)22-10-6-7-14(13-22)21-18(24)27-20(2,3)4/h14-17H,5-13H2,1-4H3,(H,21,24)/t14-,15?,16?,17?/m1/s1
InChIKeyULPPHYQOQBGZRL-UKBSLWIUSA-N
XLogP3.13
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.52
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of ethyl 3-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 53385781) is ethyl 3-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for ethyl 3-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for ethyl 3-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate is CCOC(=O)N1C2CCC1CC(N1CCC[C@@H](NC(=O)OC(C)(C)C)C1)C2.
What is the InChIKey of ethyl 3-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is ULPPHYQOQBGZRL-UKBSLWIUSA-N. The full InChI is InChI=1S/C20H35N3O4/c1-5-26-19(25)23-15-8-9-16(23)12-17(11-15)22-10-6-7-14(13-22)21-18(24)27-20(2,3)4/h14-17H,5-13H2,1-4H3,(H,21,24)/t14-,15?,16?,17?/m1/s1.
What are the key properties of ethyl 3-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
ethyl 3-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 381.52 g/mol, XLogP of 3.13, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 53385781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).