(1-amino-1-oxopropan-2-yl) 3-chloro-5-ethoxy-4-propoxybenzoate

C15H20ClNO5 — CID 6914957

IUPAC(1-amino-1-oxopropan-2-yl) 3-chloro-5-ethoxy-4-propoxybenzoate
SMILESCCCOc1c(Cl)cc(C(=O)OC(C)C(N)=O)cc1OCC
InChIInChI=1S/C15H20ClNO5/c1-4-6-21-13-11(16)7-10(8-12(13)20-5-2)15(19)22-9(3)14(17)18/h7-9H,4-6H2,1-3H3,(H2,17,18)
InChIKeyMHNVOYBACLMGHS-UHFFFAOYSA-N
MW329.78 g/mol
LogP2.56
Rot. Bonds8

About (1-amino-1-oxopropan-2-yl) 3-chloro-5-ethoxy-4-propoxybenzoate

(1-amino-1-oxopropan-2-yl) 3-chloro-5-ethoxy-4-propoxybenzoate (PubChem CID 6914957) has the molecular formula C15H20ClNO5 and a molecular weight of 329.78 g/mol. Its IUPAC name is (1-amino-1-oxopropan-2-yl) 3-chloro-5-ethoxy-4-propoxybenzoate.

Molecular Properties

Compound Name(1-amino-1-oxopropan-2-yl) 3-chloro-5-ethoxy-4-propoxybenzoate
PubChem CID6914957
Molecular FormulaC15H20ClNO5
Molecular Weight329.78 g/mol
Exact Mass329.10
IUPAC Name(1-amino-1-oxopropan-2-yl) 3-chloro-5-ethoxy-4-propoxybenzoate
SMILESCCCOc1c(Cl)cc(C(=O)OC(C)C(N)=O)cc1OCC
InChIInChI=1S/C15H20ClNO5/c1-4-6-21-13-11(16)7-10(8-12(13)20-5-2)15(19)22-9(3)14(17)18/h7-9H,4-6H2,1-3H3,(H2,17,18)
InChIKeyMHNVOYBACLMGHS-UHFFFAOYSA-N
XLogP2.56
TPSA87.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.78
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-1-amino-1-oxopropan-2-yl] 4-butoxy-3-chloro-5-methoxybenzoate
CID 7952399
(1-amino-1-oxopropan-2-yl) 3,4,5-triethoxybenzoate
CID 6914992
[(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 3-chloro-5-ethoxy-4-propoxybenzoate
CID 8958163
[1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 3-chloro-5-ethoxy-4-propoxybenzoate
CID 43015037
[(2R)-1-(ethylamino)-1-oxopropan-2-yl] 4-butoxy-3-chloro-5-ethoxybenzoate
CID 8603349
[(2S)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] 4-butoxy-3-chloro-5-ethoxybenzoate
CID 8576938
[1-[(2-cyano-3-methylbutan-2-yl)amino]-1-oxopropan-2-yl] 3-chloro-5-ethoxy-4-propoxybenzoate
CID 18287176
[(2S)-1-amino-1-oxopropan-2-yl] 3-ethoxy-4-propoxybenzoate
CID 2667445
[(2R)-1-amino-1-oxopropan-2-yl] 3-chloro-4,5-dimethoxybenzoate
CID 7362860
[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 4-butoxy-3-chloro-5-ethoxybenzoate
CID 7684484
3-chloro-5-ethoxy-N,N-di(propan-2-yl)-4-propoxybenzamide
CID 56530425
[(2R)-1-amino-1-oxopropan-2-yl] 3,5-dichloro-4-methoxybenzoate
CID 9126007

Frequently Asked Questions

What is the IUPAC name of (1-amino-1-oxopropan-2-yl) 3-chloro-5-ethoxy-4-propoxybenzoate?
The IUPAC name of (1-amino-1-oxopropan-2-yl) 3-chloro-5-ethoxy-4-propoxybenzoate (CID 6914957) is (1-amino-1-oxopropan-2-yl) 3-chloro-5-ethoxy-4-propoxybenzoate.
What is the SMILES notation for (1-amino-1-oxopropan-2-yl) 3-chloro-5-ethoxy-4-propoxybenzoate?
The canonical SMILES for (1-amino-1-oxopropan-2-yl) 3-chloro-5-ethoxy-4-propoxybenzoate is CCCOc1c(Cl)cc(C(=O)OC(C)C(N)=O)cc1OCC.
What is the InChIKey of (1-amino-1-oxopropan-2-yl) 3-chloro-5-ethoxy-4-propoxybenzoate?
The InChIKey is MHNVOYBACLMGHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClNO5/c1-4-6-21-13-11(16)7-10(8-12(13)20-5-2)15(19)22-9(3)14(17)18/h7-9H,4-6H2,1-3H3,(H2,17,18).
What are the key properties of (1-amino-1-oxopropan-2-yl) 3-chloro-5-ethoxy-4-propoxybenzoate?
(1-amino-1-oxopropan-2-yl) 3-chloro-5-ethoxy-4-propoxybenzoate has a molecular weight of 329.78 g/mol, XLogP of 2.56, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-amino-1-oxopropan-2-yl) 3-chloro-5-ethoxy-4-propoxybenzoate is sourced from PubChem (CID 6914957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).