[1-[[(2S)-1-(2,3-dihydro-1-benzofuran-5-yl)propan-2-yl]amino]-2-methyl-1-oxopropan-2-yl] acetate

C17H23NO4 — CID 100693457

IUPAC[1-[[(2S)-1-(2,3-dihydro-1-benzofuran-5-yl)propan-2-yl]amino]-2-methyl-1-oxopropan-2-yl] acetate
SMILESCC(=O)OC(C)(C)C(=O)N[C@@H](C)Cc1ccc2c(c1)CCO2
InChIInChI=1S/C17H23NO4/c1-11(18-16(20)17(3,4)22-12(2)19)9-13-5-6-15-14(10-13)7-8-21-15/h5-6,10-11H,7-9H2,1-4H3,(H,18,20)/t11-/m0/s1
InChIKeyMKWFADJMBBNJAP-NSHDSACASA-N
MW305.37 g/mol
LogP2.01
Rot. Bonds5

About [1-[[(2S)-1-(2,3-dihydro-1-benzofuran-5-yl)propan-2-yl]amino]-2-methyl-1-oxopropan-2-yl] acetate

[1-[[(2S)-1-(2,3-dihydro-1-benzofuran-5-yl)propan-2-yl]amino]-2-methyl-1-oxopropan-2-yl] acetate (PubChem CID 100693457) has the molecular formula C17H23NO4 and a molecular weight of 305.37 g/mol. Its IUPAC name is [1-[[(2S)-1-(2,3-dihydro-1-benzofuran-5-yl)propan-2-yl]amino]-2-methyl-1-oxopropan-2-yl] acetate.

Molecular Properties

Compound Name[1-[[(2S)-1-(2,3-dihydro-1-benzofuran-5-yl)propan-2-yl]amino]-2-methyl-1-oxopropan-2-yl] acetate
PubChem CID100693457
Molecular FormulaC17H23NO4
Molecular Weight305.37 g/mol
Exact Mass305.16
IUPAC Name[1-[[(2S)-1-(2,3-dihydro-1-benzofuran-5-yl)propan-2-yl]amino]-2-methyl-1-oxopropan-2-yl] acetate
SMILESCC(=O)OC(C)(C)C(=O)N[C@@H](C)Cc1ccc2c(c1)CCO2
InChIInChI=1S/C17H23NO4/c1-11(18-16(20)17(3,4)22-12(2)19)9-13-5-6-15-14(10-13)7-8-21-15/h5-6,10-11H,7-9H2,1-4H3,(H,18,20)/t11-/m0/s1
InChIKeyMKWFADJMBBNJAP-NSHDSACASA-N
XLogP2.01
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-[[(2S)-1-(2,3-dihydro-1-benzofuran-5-yl)propan-2-yl]amino]-2-methyl-1-oxopropan-2-yl] acetate?
The IUPAC name of [1-[[(2S)-1-(2,3-dihydro-1-benzofuran-5-yl)propan-2-yl]amino]-2-methyl-1-oxopropan-2-yl] acetate (CID 100693457) is [1-[[(2S)-1-(2,3-dihydro-1-benzofuran-5-yl)propan-2-yl]amino]-2-methyl-1-oxopropan-2-yl] acetate.
What is the SMILES notation for [1-[[(2S)-1-(2,3-dihydro-1-benzofuran-5-yl)propan-2-yl]amino]-2-methyl-1-oxopropan-2-yl] acetate?
The canonical SMILES for [1-[[(2S)-1-(2,3-dihydro-1-benzofuran-5-yl)propan-2-yl]amino]-2-methyl-1-oxopropan-2-yl] acetate is CC(=O)OC(C)(C)C(=O)N[C@@H](C)Cc1ccc2c(c1)CCO2.
What is the InChIKey of [1-[[(2S)-1-(2,3-dihydro-1-benzofuran-5-yl)propan-2-yl]amino]-2-methyl-1-oxopropan-2-yl] acetate?
The InChIKey is MKWFADJMBBNJAP-NSHDSACASA-N. The full InChI is InChI=1S/C17H23NO4/c1-11(18-16(20)17(3,4)22-12(2)19)9-13-5-6-15-14(10-13)7-8-21-15/h5-6,10-11H,7-9H2,1-4H3,(H,18,20)/t11-/m0/s1.
What are the key properties of [1-[[(2S)-1-(2,3-dihydro-1-benzofuran-5-yl)propan-2-yl]amino]-2-methyl-1-oxopropan-2-yl] acetate?
[1-[[(2S)-1-(2,3-dihydro-1-benzofuran-5-yl)propan-2-yl]amino]-2-methyl-1-oxopropan-2-yl] acetate has a molecular weight of 305.37 g/mol, XLogP of 2.01, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[(2S)-1-(2,3-dihydro-1-benzofuran-5-yl)propan-2-yl]amino]-2-methyl-1-oxopropan-2-yl] acetate is sourced from PubChem (CID 100693457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).