methyl (2S)-3-[cyclopropyl-(6-fluoroquinoline-3-carbonyl)amino]-2-methylpropanoate

C18H19FN2O3 — CID 97245914

IUPACmethyl (2S)-3-[cyclopropyl-(6-fluoroquinoline-3-carbonyl)amino]-2-methylpropanoate
SMILESCOC(=O)[C@@H](C)CN(C(=O)c1cnc2ccc(F)cc2c1)C1CC1
InChIInChI=1S/C18H19FN2O3/c1-11(18(23)24-2)10-21(15-4-5-15)17(22)13-7-12-8-14(19)3-6-16(12)20-9-13/h3,6-9,11,15H,4-5,10H2,1-2H3/t11-/m0/s1
InChIKeyQVTWBVPIGNVNSN-NSHDSACASA-N
MW330.36 g/mol
LogP2.79
Rot. Bonds5

About methyl (2S)-3-[cyclopropyl-(6-fluoroquinoline-3-carbonyl)amino]-2-methylpropanoate

methyl (2S)-3-[cyclopropyl-(6-fluoroquinoline-3-carbonyl)amino]-2-methylpropanoate (PubChem CID 97245914) has the molecular formula C18H19FN2O3 and a molecular weight of 330.36 g/mol. Its IUPAC name is methyl (2S)-3-[cyclopropyl-(6-fluoroquinoline-3-carbonyl)amino]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-3-[cyclopropyl-(6-fluoroquinoline-3-carbonyl)amino]-2-methylpropanoate
PubChem CID97245914
Molecular FormulaC18H19FN2O3
Molecular Weight330.36 g/mol
Exact Mass330.14
IUPAC Namemethyl (2S)-3-[cyclopropyl-(6-fluoroquinoline-3-carbonyl)amino]-2-methylpropanoate
SMILESCOC(=O)[C@@H](C)CN(C(=O)c1cnc2ccc(F)cc2c1)C1CC1
InChIInChI=1S/C18H19FN2O3/c1-11(18(23)24-2)10-21(15-4-5-15)17(22)13-7-12-8-14(19)3-6-16(12)20-9-13/h3,6-9,11,15H,4-5,10H2,1-2H3/t11-/m0/s1
InChIKeyQVTWBVPIGNVNSN-NSHDSACASA-N
XLogP2.79
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.36
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-[cyclopropyl-(6-fluoroquinoline-3-carbonyl)amino]-2-methylpropanoate?
The IUPAC name of methyl (2S)-3-[cyclopropyl-(6-fluoroquinoline-3-carbonyl)amino]-2-methylpropanoate (CID 97245914) is methyl (2S)-3-[cyclopropyl-(6-fluoroquinoline-3-carbonyl)amino]-2-methylpropanoate.
What is the SMILES notation for methyl (2S)-3-[cyclopropyl-(6-fluoroquinoline-3-carbonyl)amino]-2-methylpropanoate?
The canonical SMILES for methyl (2S)-3-[cyclopropyl-(6-fluoroquinoline-3-carbonyl)amino]-2-methylpropanoate is COC(=O)[C@@H](C)CN(C(=O)c1cnc2ccc(F)cc2c1)C1CC1.
What is the InChIKey of methyl (2S)-3-[cyclopropyl-(6-fluoroquinoline-3-carbonyl)amino]-2-methylpropanoate?
The InChIKey is QVTWBVPIGNVNSN-NSHDSACASA-N. The full InChI is InChI=1S/C18H19FN2O3/c1-11(18(23)24-2)10-21(15-4-5-15)17(22)13-7-12-8-14(19)3-6-16(12)20-9-13/h3,6-9,11,15H,4-5,10H2,1-2H3/t11-/m0/s1.
What are the key properties of methyl (2S)-3-[cyclopropyl-(6-fluoroquinoline-3-carbonyl)amino]-2-methylpropanoate?
methyl (2S)-3-[cyclopropyl-(6-fluoroquinoline-3-carbonyl)amino]-2-methylpropanoate has a molecular weight of 330.36 g/mol, XLogP of 2.79, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-[cyclopropyl-(6-fluoroquinoline-3-carbonyl)amino]-2-methylpropanoate is sourced from PubChem (CID 97245914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).