methyl 5-[1-[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl]piperidin-4-yl]-1,3-oxazole-4-carboxylate

C16H25N3O4 — CID 164641093

IUPACmethyl 5-[1-[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl]piperidin-4-yl]-1,3-oxazole-4-carboxylate
SMILESCC[C@H](C)NC(=O)CN1CCC(c2ocnc2C(=O)OC)CC1
InChIInChI=1S/C16H25N3O4/c1-4-11(2)18-13(20)9-19-7-5-12(6-8-19)15-14(16(21)22-3)17-10-23-15/h10-12H,4-9H2,1-3H3,(H,18,20)/t11-/m0/s1
InChIKeyLDQIZTXQRPHXTP-NSHDSACASA-N
MW323.39 g/mol
LogP1.56
Rot. Bonds6

About methyl 5-[1-[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl]piperidin-4-yl]-1,3-oxazole-4-carboxylate

methyl 5-[1-[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl]piperidin-4-yl]-1,3-oxazole-4-carboxylate (PubChem CID 164641093) has the molecular formula C16H25N3O4 and a molecular weight of 323.39 g/mol. Its IUPAC name is methyl 5-[1-[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl]piperidin-4-yl]-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-[1-[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl]piperidin-4-yl]-1,3-oxazole-4-carboxylate
PubChem CID164641093
Molecular FormulaC16H25N3O4
Molecular Weight323.39 g/mol
Exact Mass323.18
IUPAC Namemethyl 5-[1-[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl]piperidin-4-yl]-1,3-oxazole-4-carboxylate
SMILESCC[C@H](C)NC(=O)CN1CCC(c2ocnc2C(=O)OC)CC1
InChIInChI=1S/C16H25N3O4/c1-4-11(2)18-13(20)9-19-7-5-12(6-8-19)15-14(16(21)22-3)17-10-23-15/h10-12H,4-9H2,1-3H3,(H,18,20)/t11-/m0/s1
InChIKeyLDQIZTXQRPHXTP-NSHDSACASA-N
XLogP1.56
TPSA84.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 5-[1-[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl]piperidin-4-yl]-1,3-oxazole-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[1-[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl]piperidin-4-yl]-1,3-oxazole-4-carboxylate?
The IUPAC name of methyl 5-[1-[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl]piperidin-4-yl]-1,3-oxazole-4-carboxylate (CID 164641093) is methyl 5-[1-[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl]piperidin-4-yl]-1,3-oxazole-4-carboxylate.
What is the SMILES notation for methyl 5-[1-[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl]piperidin-4-yl]-1,3-oxazole-4-carboxylate?
The canonical SMILES for methyl 5-[1-[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl]piperidin-4-yl]-1,3-oxazole-4-carboxylate is CC[C@H](C)NC(=O)CN1CCC(c2ocnc2C(=O)OC)CC1.
What is the InChIKey of methyl 5-[1-[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl]piperidin-4-yl]-1,3-oxazole-4-carboxylate?
The InChIKey is LDQIZTXQRPHXTP-NSHDSACASA-N. The full InChI is InChI=1S/C16H25N3O4/c1-4-11(2)18-13(20)9-19-7-5-12(6-8-19)15-14(16(21)22-3)17-10-23-15/h10-12H,4-9H2,1-3H3,(H,18,20)/t11-/m0/s1.
What are the key properties of methyl 5-[1-[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl]piperidin-4-yl]-1,3-oxazole-4-carboxylate?
methyl 5-[1-[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl]piperidin-4-yl]-1,3-oxazole-4-carboxylate has a molecular weight of 323.39 g/mol, XLogP of 1.56, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[1-[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl]piperidin-4-yl]-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 164641093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).