ethyl 2-amino-2-[[5-(difluoromethoxy)-1H-indol-3-yl]methyl]butanoate

C16H20F2N2O3 — CID 90801911

IUPACethyl 2-amino-2-[[5-(difluoromethoxy)-1H-indol-3-yl]methyl]butanoate
SMILESCCOC(=O)C(N)(CC)Cc1c[nH]c2ccc(OC(F)F)cc12
InChIInChI=1S/C16H20F2N2O3/c1-3-16(19,14(21)22-4-2)8-10-9-20-13-6-5-11(7-12(10)13)23-15(17)18/h5-7,9,15,20H,3-4,8,19H2,1-2H3
InChIKeyRXZDDQNYCAPBAL-UHFFFAOYSA-N
MW326.34 g/mol
LogP2.98
Rot. Bonds7

About ethyl 2-amino-2-[[5-(difluoromethoxy)-1H-indol-3-yl]methyl]butanoate

ethyl 2-amino-2-[[5-(difluoromethoxy)-1H-indol-3-yl]methyl]butanoate (PubChem CID 90801911) has the molecular formula C16H20F2N2O3 and a molecular weight of 326.34 g/mol. Its IUPAC name is ethyl 2-amino-2-[[5-(difluoromethoxy)-1H-indol-3-yl]methyl]butanoate.

Molecular Properties

Compound Nameethyl 2-amino-2-[[5-(difluoromethoxy)-1H-indol-3-yl]methyl]butanoate
PubChem CID90801911
Molecular FormulaC16H20F2N2O3
Molecular Weight326.34 g/mol
Exact Mass326.14
IUPAC Nameethyl 2-amino-2-[[5-(difluoromethoxy)-1H-indol-3-yl]methyl]butanoate
SMILESCCOC(=O)C(N)(CC)Cc1c[nH]c2ccc(OC(F)F)cc12
InChIInChI=1S/C16H20F2N2O3/c1-3-16(19,14(21)22-4-2)8-10-9-20-13-6-5-11(7-12(10)13)23-15(17)18/h5-7,9,15,20H,3-4,8,19H2,1-2H3
InChIKeyRXZDDQNYCAPBAL-UHFFFAOYSA-N
XLogP2.98
TPSA77.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.34
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

diethyl 2-amino-2-[(5-phenylmethoxy-1H-indol-3-yl)methyl]propanedioate
CID 11502438
diethyl 2-amino-2-(1H-indol-3-ylmethyl)propanedioate
CID 14315603
1,1,2,2-tetradeuterio-2-[5-(difluoromethoxy)-1H-indol-3-yl]-N,N-dimethylethanamine
CID 171588338
methyl 3-(5-methoxy-1H-indol-3-yl)-2,2-dimethylpropanoate
CID 58843105
2-acetamido-3-ethoxy-3-oxo-2-[(5-phenylmethoxy-1H-indol-3-yl)methyl]propanoic acid
CID 154287399
diethyl 2-(1H-indol-3-ylmethyl)-2-methylpropanedioate
CID 12724509
diethyl 2-[(5-acetamido-1H-indol-3-yl)methyl]-2-formamidopropanedioate
CID 14268621
(2S)-2-amino-3-(5-ethoxy-1H-indol-3-yl)propanoic acid
CID 131887373
ethyl 2-amino-3-(5-amino-1H-indol-3-yl)propanoate
CID 10890233
ethyl (2S)-2-(diethoxymethyl)-2-ethyl-5-[2-(5-methoxy-1H-indol-3-yl)ethylamino]pentanoate
CID 54408761
3-chloro-6-(difluoromethoxy)-1H-quinolin-4-one
CID 114759282
methyl 2-methyl-2-nitro-3-[5-(trifluoromethoxy)-1H-indol-3-yl]propanoate
CID 72683042

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-2-[[5-(difluoromethoxy)-1H-indol-3-yl]methyl]butanoate?
The IUPAC name of ethyl 2-amino-2-[[5-(difluoromethoxy)-1H-indol-3-yl]methyl]butanoate (CID 90801911) is ethyl 2-amino-2-[[5-(difluoromethoxy)-1H-indol-3-yl]methyl]butanoate.
What is the SMILES notation for ethyl 2-amino-2-[[5-(difluoromethoxy)-1H-indol-3-yl]methyl]butanoate?
The canonical SMILES for ethyl 2-amino-2-[[5-(difluoromethoxy)-1H-indol-3-yl]methyl]butanoate is CCOC(=O)C(N)(CC)Cc1c[nH]c2ccc(OC(F)F)cc12.
What is the InChIKey of ethyl 2-amino-2-[[5-(difluoromethoxy)-1H-indol-3-yl]methyl]butanoate?
The InChIKey is RXZDDQNYCAPBAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F2N2O3/c1-3-16(19,14(21)22-4-2)8-10-9-20-13-6-5-11(7-12(10)13)23-15(17)18/h5-7,9,15,20H,3-4,8,19H2,1-2H3.
What are the key properties of ethyl 2-amino-2-[[5-(difluoromethoxy)-1H-indol-3-yl]methyl]butanoate?
ethyl 2-amino-2-[[5-(difluoromethoxy)-1H-indol-3-yl]methyl]butanoate has a molecular weight of 326.34 g/mol, XLogP of 2.98, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-2-[[5-(difluoromethoxy)-1H-indol-3-yl]methyl]butanoate is sourced from PubChem (CID 90801911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).