methyl 1-[[1-(2-fluoro-5-methylphenyl)piperidin-4-yl]carbamoyl]cyclopropane-1-carboxylate

C18H23FN2O3 — CID 99580708

IUPACmethyl 1-[[1-(2-fluoro-5-methylphenyl)piperidin-4-yl]carbamoyl]cyclopropane-1-carboxylate
SMILESCOC(=O)C1(C(=O)NC2CCN(c3cc(C)ccc3F)CC2)CC1
InChIInChI=1S/C18H23FN2O3/c1-12-3-4-14(19)15(11-12)21-9-5-13(6-10-21)20-16(22)18(7-8-18)17(23)24-2/h3-4,11,13H,5-10H2,1-2H3,(H,20,22)
InChIKeyAQMJHBFMHPRWEU-UHFFFAOYSA-N
MW334.39 g/mol
LogP2.17
Rot. Bonds4

About methyl 1-[[1-(2-fluoro-5-methylphenyl)piperidin-4-yl]carbamoyl]cyclopropane-1-carboxylate

methyl 1-[[1-(2-fluoro-5-methylphenyl)piperidin-4-yl]carbamoyl]cyclopropane-1-carboxylate (PubChem CID 99580708) has the molecular formula C18H23FN2O3 and a molecular weight of 334.39 g/mol. Its IUPAC name is methyl 1-[[1-(2-fluoro-5-methylphenyl)piperidin-4-yl]carbamoyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[[1-(2-fluoro-5-methylphenyl)piperidin-4-yl]carbamoyl]cyclopropane-1-carboxylate
PubChem CID99580708
Molecular FormulaC18H23FN2O3
Molecular Weight334.39 g/mol
Exact Mass334.17
IUPAC Namemethyl 1-[[1-(2-fluoro-5-methylphenyl)piperidin-4-yl]carbamoyl]cyclopropane-1-carboxylate
SMILESCOC(=O)C1(C(=O)NC2CCN(c3cc(C)ccc3F)CC2)CC1
InChIInChI=1S/C18H23FN2O3/c1-12-3-4-14(19)15(11-12)21-9-5-13(6-10-21)20-16(22)18(7-8-18)17(23)24-2/h3-4,11,13H,5-10H2,1-2H3,(H,20,22)
InChIKeyAQMJHBFMHPRWEU-UHFFFAOYSA-N
XLogP2.17
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.39
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[[1-(2-fluoro-5-methylphenyl)piperidin-4-yl]carbamoyl]cyclopropane-1-carboxylate?
The IUPAC name of methyl 1-[[1-(2-fluoro-5-methylphenyl)piperidin-4-yl]carbamoyl]cyclopropane-1-carboxylate (CID 99580708) is methyl 1-[[1-(2-fluoro-5-methylphenyl)piperidin-4-yl]carbamoyl]cyclopropane-1-carboxylate.
What is the SMILES notation for methyl 1-[[1-(2-fluoro-5-methylphenyl)piperidin-4-yl]carbamoyl]cyclopropane-1-carboxylate?
The canonical SMILES for methyl 1-[[1-(2-fluoro-5-methylphenyl)piperidin-4-yl]carbamoyl]cyclopropane-1-carboxylate is COC(=O)C1(C(=O)NC2CCN(c3cc(C)ccc3F)CC2)CC1.
What is the InChIKey of methyl 1-[[1-(2-fluoro-5-methylphenyl)piperidin-4-yl]carbamoyl]cyclopropane-1-carboxylate?
The InChIKey is AQMJHBFMHPRWEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23FN2O3/c1-12-3-4-14(19)15(11-12)21-9-5-13(6-10-21)20-16(22)18(7-8-18)17(23)24-2/h3-4,11,13H,5-10H2,1-2H3,(H,20,22).
What are the key properties of methyl 1-[[1-(2-fluoro-5-methylphenyl)piperidin-4-yl]carbamoyl]cyclopropane-1-carboxylate?
methyl 1-[[1-(2-fluoro-5-methylphenyl)piperidin-4-yl]carbamoyl]cyclopropane-1-carboxylate has a molecular weight of 334.39 g/mol, XLogP of 2.17, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[[1-(2-fluoro-5-methylphenyl)piperidin-4-yl]carbamoyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 99580708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).