ethyl 3-[3-[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]phenyl]propanoate

C21H33NO4 — CID 171086672

IUPACethyl 3-[3-[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]phenyl]propanoate
SMILESCCCC(c1cccc(CCC(=O)OCC)c1)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C21H33NO4/c1-7-10-18(22(6)20(24)26-21(3,4)5)17-12-9-11-16(15-17)13-14-19(23)25-8-2/h9,11-12,15,18H,7-8,10,13-14H2,1-6H3
InChIKeySXMMPVDQSBRGGJ-UHFFFAOYSA-N
MW363.50 g/mol
LogP4.89
Rot. Bonds8

About ethyl 3-[3-[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]phenyl]propanoate

ethyl 3-[3-[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]phenyl]propanoate (PubChem CID 171086672) has the molecular formula C21H33NO4 and a molecular weight of 363.50 g/mol. Its IUPAC name is ethyl 3-[3-[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]phenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[3-[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]phenyl]propanoate
PubChem CID171086672
Molecular FormulaC21H33NO4
Molecular Weight363.50 g/mol
Exact Mass363.24
IUPAC Nameethyl 3-[3-[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]phenyl]propanoate
SMILESCCCC(c1cccc(CCC(=O)OCC)c1)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C21H33NO4/c1-7-10-18(22(6)20(24)26-21(3,4)5)17-12-9-11-16(15-17)13-14-19(23)25-8-2/h9,11-12,15,18H,7-8,10,13-14H2,1-6H3
InChIKeySXMMPVDQSBRGGJ-UHFFFAOYSA-N
XLogP4.89
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.50
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]phenyl]propanoate?
The IUPAC name of ethyl 3-[3-[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]phenyl]propanoate (CID 171086672) is ethyl 3-[3-[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]phenyl]propanoate.
What is the SMILES notation for ethyl 3-[3-[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]phenyl]propanoate?
The canonical SMILES for ethyl 3-[3-[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]phenyl]propanoate is CCCC(c1cccc(CCC(=O)OCC)c1)N(C)C(=O)OC(C)(C)C.
What is the InChIKey of ethyl 3-[3-[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]phenyl]propanoate?
The InChIKey is SXMMPVDQSBRGGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33NO4/c1-7-10-18(22(6)20(24)26-21(3,4)5)17-12-9-11-16(15-17)13-14-19(23)25-8-2/h9,11-12,15,18H,7-8,10,13-14H2,1-6H3.
What are the key properties of ethyl 3-[3-[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]phenyl]propanoate?
ethyl 3-[3-[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]phenyl]propanoate has a molecular weight of 363.50 g/mol, XLogP of 4.89, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]phenyl]propanoate is sourced from PubChem (CID 171086672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).