methyl N-[1-(3-fluoro-5-formylphenyl)pyrrolidin-3-yl]carbamate

C13H15FN2O3 — CID 106529376

IUPACmethyl N-[1-(3-fluoro-5-formylphenyl)pyrrolidin-3-yl]carbamate
SMILESCOC(=O)NC1CCN(c2cc(F)cc(C=O)c2)C1
InChIInChI=1S/C13H15FN2O3/c1-19-13(18)15-11-2-3-16(7-11)12-5-9(8-17)4-10(14)6-12/h4-6,8,11H,2-3,7H2,1H3,(H,15,18)
InChIKeyPTXWCKOSKLXXBI-UHFFFAOYSA-N
MW266.27 g/mol
LogP1.57
Rot. Bonds3

About methyl N-[1-(3-fluoro-5-formylphenyl)pyrrolidin-3-yl]carbamate

methyl N-[1-(3-fluoro-5-formylphenyl)pyrrolidin-3-yl]carbamate (PubChem CID 106529376) has the molecular formula C13H15FN2O3 and a molecular weight of 266.27 g/mol. Its IUPAC name is methyl N-[1-(3-fluoro-5-formylphenyl)pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[1-(3-fluoro-5-formylphenyl)pyrrolidin-3-yl]carbamate
PubChem CID106529376
Molecular FormulaC13H15FN2O3
Molecular Weight266.27 g/mol
Exact Mass266.11
IUPAC Namemethyl N-[1-(3-fluoro-5-formylphenyl)pyrrolidin-3-yl]carbamate
SMILESCOC(=O)NC1CCN(c2cc(F)cc(C=O)c2)C1
InChIInChI=1S/C13H15FN2O3/c1-19-13(18)15-11-2-3-16(7-11)12-5-9(8-17)4-10(14)6-12/h4-6,8,11H,2-3,7H2,1H3,(H,15,18)
InChIKeyPTXWCKOSKLXXBI-UHFFFAOYSA-N
XLogP1.57
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.27
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl N-[1-(3-fluoro-5-formylphenyl)pyrrolidin-3-yl]carbamate?
The IUPAC name of methyl N-[1-(3-fluoro-5-formylphenyl)pyrrolidin-3-yl]carbamate (CID 106529376) is methyl N-[1-(3-fluoro-5-formylphenyl)pyrrolidin-3-yl]carbamate.
What is the SMILES notation for methyl N-[1-(3-fluoro-5-formylphenyl)pyrrolidin-3-yl]carbamate?
The canonical SMILES for methyl N-[1-(3-fluoro-5-formylphenyl)pyrrolidin-3-yl]carbamate is COC(=O)NC1CCN(c2cc(F)cc(C=O)c2)C1.
What is the InChIKey of methyl N-[1-(3-fluoro-5-formylphenyl)pyrrolidin-3-yl]carbamate?
The InChIKey is PTXWCKOSKLXXBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2O3/c1-19-13(18)15-11-2-3-16(7-11)12-5-9(8-17)4-10(14)6-12/h4-6,8,11H,2-3,7H2,1H3,(H,15,18).
What are the key properties of methyl N-[1-(3-fluoro-5-formylphenyl)pyrrolidin-3-yl]carbamate?
methyl N-[1-(3-fluoro-5-formylphenyl)pyrrolidin-3-yl]carbamate has a molecular weight of 266.27 g/mol, XLogP of 1.57, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[1-(3-fluoro-5-formylphenyl)pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 106529376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).