methyl (2S)-2-amino-3-[4-(6'-fluoro-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl)phenyl]propanoate

C20H19FN2O3 — CID 164588529

IUPACmethyl (2S)-2-amino-3-[4-(6'-fluoro-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl)phenyl]propanoate
SMILESCOC(=O)[C@@H](N)Cc1ccc(N2C(=O)C3(CC3)c3ccc(F)cc32)cc1
InChIInChI=1S/C20H19FN2O3/c1-26-18(24)16(22)10-12-2-5-14(6-3-12)23-17-11-13(21)4-7-15(17)20(8-9-20)19(23)25/h2-7,11,16H,8-10,22H2,1H3/t16-/m0/s1
InChIKeyGORBHIHXRMGKFW-INIZCTEOSA-N
MW354.38 g/mol
LogP2.58
Rot. Bonds4

About methyl (2S)-2-amino-3-[4-(6'-fluoro-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl)phenyl]propanoate

methyl (2S)-2-amino-3-[4-(6'-fluoro-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl)phenyl]propanoate (PubChem CID 164588529) has the molecular formula C20H19FN2O3 and a molecular weight of 354.38 g/mol. Its IUPAC name is methyl (2S)-2-amino-3-[4-(6'-fluoro-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl)phenyl]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-amino-3-[4-(6'-fluoro-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl)phenyl]propanoate
PubChem CID164588529
Molecular FormulaC20H19FN2O3
Molecular Weight354.38 g/mol
Exact Mass354.14
IUPAC Namemethyl (2S)-2-amino-3-[4-(6'-fluoro-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl)phenyl]propanoate
SMILESCOC(=O)[C@@H](N)Cc1ccc(N2C(=O)C3(CC3)c3ccc(F)cc32)cc1
InChIInChI=1S/C20H19FN2O3/c1-26-18(24)16(22)10-12-2-5-14(6-3-12)23-17-11-13(21)4-7-15(17)20(8-9-20)19(23)25/h2-7,11,16H,8-10,22H2,1H3/t16-/m0/s1
InChIKeyGORBHIHXRMGKFW-INIZCTEOSA-N
XLogP2.58
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.38
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-amino-3-[4-(6'-fluoro-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl)phenyl]propanoate?
The IUPAC name of methyl (2S)-2-amino-3-[4-(6'-fluoro-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl)phenyl]propanoate (CID 164588529) is methyl (2S)-2-amino-3-[4-(6'-fluoro-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl)phenyl]propanoate.
What is the SMILES notation for methyl (2S)-2-amino-3-[4-(6'-fluoro-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl)phenyl]propanoate?
The canonical SMILES for methyl (2S)-2-amino-3-[4-(6'-fluoro-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl)phenyl]propanoate is COC(=O)[C@@H](N)Cc1ccc(N2C(=O)C3(CC3)c3ccc(F)cc32)cc1.
What is the InChIKey of methyl (2S)-2-amino-3-[4-(6'-fluoro-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl)phenyl]propanoate?
The InChIKey is GORBHIHXRMGKFW-INIZCTEOSA-N. The full InChI is InChI=1S/C20H19FN2O3/c1-26-18(24)16(22)10-12-2-5-14(6-3-12)23-17-11-13(21)4-7-15(17)20(8-9-20)19(23)25/h2-7,11,16H,8-10,22H2,1H3/t16-/m0/s1.
What are the key properties of methyl (2S)-2-amino-3-[4-(6'-fluoro-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl)phenyl]propanoate?
methyl (2S)-2-amino-3-[4-(6'-fluoro-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl)phenyl]propanoate has a molecular weight of 354.38 g/mol, XLogP of 2.58, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-amino-3-[4-(6'-fluoro-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl)phenyl]propanoate is sourced from PubChem (CID 164588529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).