tert-butyl N-[[3-fluoro-5-(pyrrolidin-1-ylmethyl)phenyl]methyl]carbamate

C17H25FN2O2 — CID 58393262

IUPACtert-butyl N-[[3-fluoro-5-(pyrrolidin-1-ylmethyl)phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1cc(F)cc(CN2CCCC2)c1
InChIInChI=1S/C17H25FN2O2/c1-17(2,3)22-16(21)19-11-13-8-14(10-15(18)9-13)12-20-6-4-5-7-20/h8-10H,4-7,11-12H2,1-3H3,(H,19,21)
InChIKeyNPKKIPQIEIVUOO-UHFFFAOYSA-N
MW308.40 g/mol
LogP3.45
Rot. Bonds4

About tert-butyl N-[[3-fluoro-5-(pyrrolidin-1-ylmethyl)phenyl]methyl]carbamate

tert-butyl N-[[3-fluoro-5-(pyrrolidin-1-ylmethyl)phenyl]methyl]carbamate (PubChem CID 58393262) has the molecular formula C17H25FN2O2 and a molecular weight of 308.40 g/mol. Its IUPAC name is tert-butyl N-[[3-fluoro-5-(pyrrolidin-1-ylmethyl)phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[3-fluoro-5-(pyrrolidin-1-ylmethyl)phenyl]methyl]carbamate
PubChem CID58393262
Molecular FormulaC17H25FN2O2
Molecular Weight308.40 g/mol
Exact Mass308.19
IUPAC Nametert-butyl N-[[3-fluoro-5-(pyrrolidin-1-ylmethyl)phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1cc(F)cc(CN2CCCC2)c1
InChIInChI=1S/C17H25FN2O2/c1-17(2,3)22-16(21)19-11-13-8-14(10-15(18)9-13)12-20-6-4-5-7-20/h8-10H,4-7,11-12H2,1-3H3,(H,19,21)
InChIKeyNPKKIPQIEIVUOO-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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Related Compounds

tert-butyl N-[[1-[(3-fluoro-5-hydroxyphenyl)methyl]piperidin-4-yl]methyl]carbamate
CID 167718431
[3-fluoro-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]boronic acid
CID 124848654
tert-butyl N-[1-[(3,5-difluorophenyl)methyl]piperidin-4-yl]carbamate
CID 22182435
tert-butyl N-[(3-fluoro-5-phenylphenyl)methyl]carbamate
CID 151221756
tert-butyl N-[[3-(hydroxymethyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methyl]carbamate
CID 139721370
tert-butyl N-[3-(pyrrolidin-1-ylmethyl)phenyl]carbamate
CID 65142881
tert-butyl N-[2,3-dihydroxy-3-[3-(pyrrolidin-1-ylmethyl)phenyl]propyl]carbamate
CID 170832938
3-fluoro-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoic acid
CID 121396817
tert-butyl N-[2-[(3-chloro-5-fluorophenyl)methylamino]ethyl]carbamate
CID 104938096
tert-butyl N-[[4-(piperidine-1-carbonyl)phenyl]methyl]carbamate
CID 8868940
tert-butyl N-[[1-[[1-(3,5-difluorophenyl)pyrrolidin-2-yl]methyl]pyrazol-4-yl]methyl]carbamate
CID 146203721
tert-butyl N-[(3,5-dimethoxyphenyl)methyl]carbamate
CID 134964726

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[3-fluoro-5-(pyrrolidin-1-ylmethyl)phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[3-fluoro-5-(pyrrolidin-1-ylmethyl)phenyl]methyl]carbamate (CID 58393262) is tert-butyl N-[[3-fluoro-5-(pyrrolidin-1-ylmethyl)phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[3-fluoro-5-(pyrrolidin-1-ylmethyl)phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[3-fluoro-5-(pyrrolidin-1-ylmethyl)phenyl]methyl]carbamate is CC(C)(C)OC(=O)NCc1cc(F)cc(CN2CCCC2)c1.
What is the InChIKey of tert-butyl N-[[3-fluoro-5-(pyrrolidin-1-ylmethyl)phenyl]methyl]carbamate?
The InChIKey is NPKKIPQIEIVUOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25FN2O2/c1-17(2,3)22-16(21)19-11-13-8-14(10-15(18)9-13)12-20-6-4-5-7-20/h8-10H,4-7,11-12H2,1-3H3,(H,19,21).
What are the key properties of tert-butyl N-[[3-fluoro-5-(pyrrolidin-1-ylmethyl)phenyl]methyl]carbamate?
tert-butyl N-[[3-fluoro-5-(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-5-(pyrrolidin-1-ylmethyl)phenyl]methyl]carbamate is sourced from PubChem (CID 58393262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).