ethyl 3-[[2-[1-(6-chloro-1,3-benzoxazol-2-yl)piperidin-3-yl]acetyl]amino]propanoate

C19H24ClN3O4 — CID 154563768

IUPACethyl 3-[[2-[1-(6-chloro-1,3-benzoxazol-2-yl)piperidin-3-yl]acetyl]amino]propanoate
SMILESCCOC(=O)CCNC(=O)CC1CCCN(c2nc3ccc(Cl)cc3o2)C1
InChIInChI=1S/C19H24ClN3O4/c1-2-26-18(25)7-8-21-17(24)10-13-4-3-9-23(12-13)19-22-15-6-5-14(20)11-16(15)27-19/h5-6,11,13H,2-4,7-10,12H2,1H3,(H,21,24)
InChIKeyVDCIRRCUQQRGQP-UHFFFAOYSA-N
MW393.87 g/mol
LogP3.16
Rot. Bonds7

About ethyl 3-[[2-[1-(6-chloro-1,3-benzoxazol-2-yl)piperidin-3-yl]acetyl]amino]propanoate

ethyl 3-[[2-[1-(6-chloro-1,3-benzoxazol-2-yl)piperidin-3-yl]acetyl]amino]propanoate (PubChem CID 154563768) has the molecular formula C19H24ClN3O4 and a molecular weight of 393.87 g/mol. Its IUPAC name is ethyl 3-[[2-[1-(6-chloro-1,3-benzoxazol-2-yl)piperidin-3-yl]acetyl]amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[[2-[1-(6-chloro-1,3-benzoxazol-2-yl)piperidin-3-yl]acetyl]amino]propanoate
PubChem CID154563768
Molecular FormulaC19H24ClN3O4
Molecular Weight393.87 g/mol
Exact Mass393.15
IUPAC Nameethyl 3-[[2-[1-(6-chloro-1,3-benzoxazol-2-yl)piperidin-3-yl]acetyl]amino]propanoate
SMILESCCOC(=O)CCNC(=O)CC1CCCN(c2nc3ccc(Cl)cc3o2)C1
InChIInChI=1S/C19H24ClN3O4/c1-2-26-18(25)7-8-21-17(24)10-13-4-3-9-23(12-13)19-22-15-6-5-14(20)11-16(15)27-19/h5-6,11,13H,2-4,7-10,12H2,1H3,(H,21,24)
InChIKeyVDCIRRCUQQRGQP-UHFFFAOYSA-N
XLogP3.16
TPSA84.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.87
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-[1-(6-chloro-1,3-benzoxazol-2-yl)piperidin-3-yl]acetyl]amino]propanoate?
The IUPAC name of ethyl 3-[[2-[1-(6-chloro-1,3-benzoxazol-2-yl)piperidin-3-yl]acetyl]amino]propanoate (CID 154563768) is ethyl 3-[[2-[1-(6-chloro-1,3-benzoxazol-2-yl)piperidin-3-yl]acetyl]amino]propanoate.
What is the SMILES notation for ethyl 3-[[2-[1-(6-chloro-1,3-benzoxazol-2-yl)piperidin-3-yl]acetyl]amino]propanoate?
The canonical SMILES for ethyl 3-[[2-[1-(6-chloro-1,3-benzoxazol-2-yl)piperidin-3-yl]acetyl]amino]propanoate is CCOC(=O)CCNC(=O)CC1CCCN(c2nc3ccc(Cl)cc3o2)C1.
What is the InChIKey of ethyl 3-[[2-[1-(6-chloro-1,3-benzoxazol-2-yl)piperidin-3-yl]acetyl]amino]propanoate?
The InChIKey is VDCIRRCUQQRGQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClN3O4/c1-2-26-18(25)7-8-21-17(24)10-13-4-3-9-23(12-13)19-22-15-6-5-14(20)11-16(15)27-19/h5-6,11,13H,2-4,7-10,12H2,1H3,(H,21,24).
What are the key properties of ethyl 3-[[2-[1-(6-chloro-1,3-benzoxazol-2-yl)piperidin-3-yl]acetyl]amino]propanoate?
ethyl 3-[[2-[1-(6-chloro-1,3-benzoxazol-2-yl)piperidin-3-yl]acetyl]amino]propanoate has a molecular weight of 393.87 g/mol, XLogP of 3.16, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[2-[1-(6-chloro-1,3-benzoxazol-2-yl)piperidin-3-yl]acetyl]amino]propanoate is sourced from PubChem (CID 154563768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).