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Methyl (3R)-3-[5-[(2S)-2-methylpiperidin-1-yl]-3-pyridinyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C20H31N3O4 — CID 139580121

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACmethyl (3R)-3-[5-[(2S)-2-methylpiperidin-1-yl]-3-pyridinyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCOC(=O)C[C@@H](NC(=O)OC(C)(C)C)c1cncc(N2CCCC[C@@H]2C)c1
InChIInChI=1S/C20H31N3O4/c1-14-8-6-7-9-23(14)16-10-15(12-21-13-16)17(11-18(24)26-5)22-19(25)27-20(2,3)4/h10,12-14,17H,6-9,11H2,1-5H3,(H,22,25)/t14-,17+/m0/s1
InChIKeyNMKBEPSYFWDYNT-WMLDXEAASA-N
MW377.49 g/mol
LogP3.59
Rot. Bonds5

About Methyl (3R)-3-[5-[(2S)-2-methylpiperidin-1-yl]-3-pyridinyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

Methyl (3R)-3-[5-[(2S)-2-methylpiperidin-1-yl]-3-pyridinyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 139580121) has the molecular formula C20H31N3O4 and a molecular weight of 377.49 g/mol. Its IUPAC name is methyl (3R)-3-[5-[(2S)-2-methylpiperidin-1-yl]-3-pyridinyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound NameMethyl (3R)-3-[5-[(2S)-2-methylpiperidin-1-yl]-3-pyridinyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID139580121
Molecular FormulaC20H31N3O4
Molecular Weight377.49 g/mol
Exact Mass377.23
IUPAC Namemethyl (3R)-3-[5-[(2S)-2-methylpiperidin-1-yl]-3-pyridinyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCOC(=O)C[C@@H](NC(=O)OC(C)(C)C)c1cncc(N2CCCC[C@@H]2C)c1
InChIInChI=1S/C20H31N3O4/c1-14-8-6-7-9-23(14)16-10-15(12-21-13-16)17(11-18(24)26-5)22-19(25)27-20(2,3)4/h10,12-14,17H,6-9,11H2,1-5H3,(H,22,25)/t14-,17+/m0/s1
InChIKeyNMKBEPSYFWDYNT-WMLDXEAASA-N
XLogP3.59
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of Methyl (3R)-3-[5-[(2S)-2-methylpiperidin-1-yl]-3-pyridinyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of Methyl (3R)-3-[5-[(2S)-2-methylpiperidin-1-yl]-3-pyridinyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 139580121) is methyl (3R)-3-[5-[(2S)-2-methylpiperidin-1-yl]-3-pyridinyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for Methyl (3R)-3-[5-[(2S)-2-methylpiperidin-1-yl]-3-pyridinyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for Methyl (3R)-3-[5-[(2S)-2-methylpiperidin-1-yl]-3-pyridinyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is COC(=O)C[C@@H](NC(=O)OC(C)(C)C)c1cncc(N2CCCC[C@@H]2C)c1.
What is the InChIKey of Methyl (3R)-3-[5-[(2S)-2-methylpiperidin-1-yl]-3-pyridinyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is NMKBEPSYFWDYNT-WMLDXEAASA-N. The full InChI is InChI=1S/C20H31N3O4/c1-14-8-6-7-9-23(14)16-10-15(12-21-13-16)17(11-18(24)26-5)22-19(25)27-20(2,3)4/h10,12-14,17H,6-9,11H2,1-5H3,(H,22,25)/t14-,17+/m0/s1.
What are the key properties of Methyl (3R)-3-[5-[(2S)-2-methylpiperidin-1-yl]-3-pyridinyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
Methyl (3R)-3-[5-[(2S)-2-methylpiperidin-1-yl]-3-pyridinyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 377.49 g/mol, XLogP of 3.59, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for Methyl (3R)-3-[5-[(2S)-2-methylpiperidin-1-yl]-3-pyridinyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 139580121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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