ethyl 3-(4-chlorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

C17H24ClNO4 — CID 72970811

IUPACethyl 3-(4-chlorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCCOC(=O)CC(CNC(=O)OC(C)(C)C)c1ccc(Cl)cc1
InChIInChI=1S/C17H24ClNO4/c1-5-22-15(20)10-13(12-6-8-14(18)9-7-12)11-19-16(21)23-17(2,3)4/h6-9,13H,5,10-11H2,1-4H3,(H,19,21)
InChIKeyJLGYCIDCIHIPAM-UHFFFAOYSA-N
MW341.84 g/mol
LogP3.90
Rot. Bonds6

About ethyl 3-(4-chlorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

ethyl 3-(4-chlorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (PubChem CID 72970811) has the molecular formula C17H24ClNO4 and a molecular weight of 341.84 g/mol. Its IUPAC name is ethyl 3-(4-chlorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

Molecular Properties

Compound Nameethyl 3-(4-chlorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
PubChem CID72970811
Molecular FormulaC17H24ClNO4
Molecular Weight341.84 g/mol
Exact Mass341.14
IUPAC Nameethyl 3-(4-chlorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCCOC(=O)CC(CNC(=O)OC(C)(C)C)c1ccc(Cl)cc1
InChIInChI=1S/C17H24ClNO4/c1-5-22-15(20)10-13(12-6-8-14(18)9-7-12)11-19-16(21)23-17(2,3)4/h6-9,13H,5,10-11H2,1-4H3,(H,19,21)
InChIKeyJLGYCIDCIHIPAM-UHFFFAOYSA-N
XLogP3.90
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.84
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 3-(4-chlorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate with MolForge

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Related Compounds

tert-butyl N-[3-(4-chlorophenyl)-2,3-dihydroxypropyl]carbamate
CID 170831537
methyl 3-(3-chlorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 146289126
tert-butyl N-[2-(4-chlorophenyl)-3-oxopropyl]carbamate
CID 19090869
tert-butyl N-[2-(4-chlorophenyl)-3-[ethoxy(methyl)phosphoryl]-3-hydroxypropyl]carbamate
CID 19090866
3-(3-chlorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 146289120
tert-butyl N-[(2S)-1-[[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]amino]-1-oxopropan-2-yl]carbamate
CID 95568784
ethyl 4-(carbamoylamino)-3-phenylbutanoate
CID 174939908
tert-butyl N-[(3S)-3-(4-chlorophenyl)-3-methoxypropyl]carbamate
CID 153329637
ethyl 3-(4-chlorophenyl)-5-oxo-5-phenylpentanoate
CID 11695630
3-(4-chlorophenyl)-4-[[(1-ethoxy-1-oxopropan-2-ylidene)amino]oxycarbonylamino]butanoic acid
CID 59365398
methyl 2-[1-(4-chlorophenyl)ethyl-methylamino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 114242230
ethyl 3-amino-3-(4-chlorophenyl)propanoate;hydrochloride
CID 2847356

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-chlorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The IUPAC name of ethyl 3-(4-chlorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (CID 72970811) is ethyl 3-(4-chlorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.
What is the SMILES notation for ethyl 3-(4-chlorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The canonical SMILES for ethyl 3-(4-chlorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is CCOC(=O)CC(CNC(=O)OC(C)(C)C)c1ccc(Cl)cc1.
What is the InChIKey of ethyl 3-(4-chlorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The InChIKey is JLGYCIDCIHIPAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClNO4/c1-5-22-15(20)10-13(12-6-8-14(18)9-7-12)11-19-16(21)23-17(2,3)4/h6-9,13H,5,10-11H2,1-4H3,(H,19,21).
What are the key properties of ethyl 3-(4-chlorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
ethyl 3-(4-chlorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate has a molecular weight of 341.84 g/mol, XLogP of 3.90, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-chlorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is sourced from PubChem (CID 72970811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).