tert-butyl N-[[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]carbamate

C17H25FN2O2 — CID 58393109

IUPACtert-butyl N-[[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1ccc(CN2CCCC2)c(F)c1
InChIInChI=1S/C17H25FN2O2/c1-17(2,3)22-16(21)19-11-13-6-7-14(15(18)10-13)12-20-8-4-5-9-20/h6-7,10H,4-5,8-9,11-12H2,1-3H3,(H,19,21)
InChIKeyYEQBCDVPLIICNV-UHFFFAOYSA-N
MW308.40 g/mol
LogP3.45
Rot. Bonds4

About tert-butyl N-[[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]carbamate

tert-butyl N-[[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]carbamate (PubChem CID 58393109) has the molecular formula C17H25FN2O2 and a molecular weight of 308.40 g/mol. Its IUPAC name is tert-butyl N-[[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]carbamate
PubChem CID58393109
Molecular FormulaC17H25FN2O2
Molecular Weight308.40 g/mol
Exact Mass308.19
IUPAC Nametert-butyl N-[[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1ccc(CN2CCCC2)c(F)c1
InChIInChI=1S/C17H25FN2O2/c1-17(2,3)22-16(21)19-11-13-6-7-14(15(18)10-13)12-20-8-4-5-9-20/h6-7,10H,4-5,8-9,11-12H2,1-3H3,(H,19,21)
InChIKeyYEQBCDVPLIICNV-UHFFFAOYSA-N
XLogP3.45
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]carbamate (CID 58393109) is tert-butyl N-[[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]carbamate is CC(C)(C)OC(=O)NCc1ccc(CN2CCCC2)c(F)c1.
What is the InChIKey of tert-butyl N-[[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]carbamate?
The InChIKey is YEQBCDVPLIICNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25FN2O2/c1-17(2,3)22-16(21)19-11-13-6-7-14(15(18)10-13)12-20-8-4-5-9-20/h6-7,10H,4-5,8-9,11-12H2,1-3H3,(H,19,21).
What are the key properties of tert-butyl N-[[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]carbamate?
tert-butyl N-[[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]carbamate has a molecular weight of 308.40 g/mol, XLogP of 3.45, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]carbamate is sourced from PubChem (CID 58393109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).