formic acid;methyl 3-[[(1S,3R,4R)-3-[(2-fluoro-4-methylbenzoyl)amino]-4-hydroxycyclopentanecarbonyl]amino]propanoate

C19H25FN2O7 — CID 163340988

IUPACformic acid;methyl 3-[[(1S,3R,4R)-3-[(2-fluoro-4-methylbenzoyl)amino]-4-hydroxycyclopentanecarbonyl]amino]propanoate
SMILESCOC(=O)CCNC(=O)[C@@H]1C[C@@H](O)[C@H](NC(=O)c2ccc(C)cc2F)C1.O=CO
InChIInChI=1S/C18H23FN2O5.CH2O2/c1-10-3-4-12(13(19)7-10)18(25)21-14-8-11(9-15(14)22)17(24)20-6-5-16(23)26-2;2-1-3/h3-4,7,11,14-15,22H,5-6,8-9H2,1-2H3,(H,20,24)(H,21,25);1H,(H,2,3)/t11-,14+,15+;/m0./s1
InChIKeyZGGXWENTZVOTEV-ZOOLKIEGSA-N
MW412.41 g/mol
LogP0.38
Rot. Bonds6

About formic acid;methyl 3-[[(1S,3R,4R)-3-[(2-fluoro-4-methylbenzoyl)amino]-4-hydroxycyclopentanecarbonyl]amino]propanoate

formic acid;methyl 3-[[(1S,3R,4R)-3-[(2-fluoro-4-methylbenzoyl)amino]-4-hydroxycyclopentanecarbonyl]amino]propanoate (PubChem CID 163340988) has the molecular formula C19H25FN2O7 and a molecular weight of 412.41 g/mol. Its IUPAC name is formic acid;methyl 3-[[(1S,3R,4R)-3-[(2-fluoro-4-methylbenzoyl)amino]-4-hydroxycyclopentanecarbonyl]amino]propanoate.

Molecular Properties

Compound Nameformic acid;methyl 3-[[(1S,3R,4R)-3-[(2-fluoro-4-methylbenzoyl)amino]-4-hydroxycyclopentanecarbonyl]amino]propanoate
PubChem CID163340988
Molecular FormulaC19H25FN2O7
Molecular Weight412.41 g/mol
Exact Mass412.16
IUPAC Nameformic acid;methyl 3-[[(1S,3R,4R)-3-[(2-fluoro-4-methylbenzoyl)amino]-4-hydroxycyclopentanecarbonyl]amino]propanoate
SMILESCOC(=O)CCNC(=O)[C@@H]1C[C@@H](O)[C@H](NC(=O)c2ccc(C)cc2F)C1.O=CO
InChIInChI=1S/C18H23FN2O5.CH2O2/c1-10-3-4-12(13(19)7-10)18(25)21-14-8-11(9-15(14)22)17(24)20-6-5-16(23)26-2;2-1-3/h3-4,7,11,14-15,22H,5-6,8-9H2,1-2H3,(H,20,24)(H,21,25);1H,(H,2,3)/t11-,14+,15+;/m0./s1
InChIKeyZGGXWENTZVOTEV-ZOOLKIEGSA-N
XLogP0.38
TPSA142.03 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.41
LogP ≤ 50.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of formic acid;methyl 3-[[(1S,3R,4R)-3-[(2-fluoro-4-methylbenzoyl)amino]-4-hydroxycyclopentanecarbonyl]amino]propanoate?
The IUPAC name of formic acid;methyl 3-[[(1S,3R,4R)-3-[(2-fluoro-4-methylbenzoyl)amino]-4-hydroxycyclopentanecarbonyl]amino]propanoate (CID 163340988) is formic acid;methyl 3-[[(1S,3R,4R)-3-[(2-fluoro-4-methylbenzoyl)amino]-4-hydroxycyclopentanecarbonyl]amino]propanoate.
What is the SMILES notation for formic acid;methyl 3-[[(1S,3R,4R)-3-[(2-fluoro-4-methylbenzoyl)amino]-4-hydroxycyclopentanecarbonyl]amino]propanoate?
The canonical SMILES for formic acid;methyl 3-[[(1S,3R,4R)-3-[(2-fluoro-4-methylbenzoyl)amino]-4-hydroxycyclopentanecarbonyl]amino]propanoate is COC(=O)CCNC(=O)[C@@H]1C[C@@H](O)[C@H](NC(=O)c2ccc(C)cc2F)C1.O=CO.
What is the InChIKey of formic acid;methyl 3-[[(1S,3R,4R)-3-[(2-fluoro-4-methylbenzoyl)amino]-4-hydroxycyclopentanecarbonyl]amino]propanoate?
The InChIKey is ZGGXWENTZVOTEV-ZOOLKIEGSA-N. The full InChI is InChI=1S/C18H23FN2O5.CH2O2/c1-10-3-4-12(13(19)7-10)18(25)21-14-8-11(9-15(14)22)17(24)20-6-5-16(23)26-2;2-1-3/h3-4,7,11,14-15,22H,5-6,8-9H2,1-2H3,(H,20,24)(H,21,25);1H,(H,2,3)/t11-,14+,15+;/m0./s1.
What are the key properties of formic acid;methyl 3-[[(1S,3R,4R)-3-[(2-fluoro-4-methylbenzoyl)amino]-4-hydroxycyclopentanecarbonyl]amino]propanoate?
formic acid;methyl 3-[[(1S,3R,4R)-3-[(2-fluoro-4-methylbenzoyl)amino]-4-hydroxycyclopentanecarbonyl]amino]propanoate has a molecular weight of 412.41 g/mol, XLogP of 0.38, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;methyl 3-[[(1S,3R,4R)-3-[(2-fluoro-4-methylbenzoyl)amino]-4-hydroxycyclopentanecarbonyl]amino]propanoate is sourced from PubChem (CID 163340988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).