tert-butyl N-[[3-[amino-(6-fluoro-5-propan-2-yl-2-pyridinyl)methyl]phenyl]methyl]carbamate

C21H28FN3O2 — CID 165139722

IUPACtert-butyl N-[[3-[amino-(6-fluoro-5-propan-2-yl-2-pyridinyl)methyl]phenyl]methyl]carbamate
SMILESCC(C)c1ccc(C(N)c2cccc(CNC(=O)OC(C)(C)C)c2)nc1F
InChIInChI=1S/C21H28FN3O2/c1-13(2)16-9-10-17(25-19(16)22)18(23)15-8-6-7-14(11-15)12-24-20(26)27-21(3,4)5/h6-11,13,18H,12,23H2,1-5H3,(H,24,26)
InChIKeyKCCNQXZNFMJPSY-UHFFFAOYSA-N
MW373.47 g/mol
LogP4.42
Rot. Bonds5

About tert-butyl N-[[3-[amino-(6-fluoro-5-propan-2-yl-2-pyridinyl)methyl]phenyl]methyl]carbamate

tert-butyl N-[[3-[amino-(6-fluoro-5-propan-2-yl-2-pyridinyl)methyl]phenyl]methyl]carbamate (PubChem CID 165139722) has the molecular formula C21H28FN3O2 and a molecular weight of 373.47 g/mol. Its IUPAC name is tert-butyl N-[[3-[amino-(6-fluoro-5-propan-2-yl-2-pyridinyl)methyl]phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[3-[amino-(6-fluoro-5-propan-2-yl-2-pyridinyl)methyl]phenyl]methyl]carbamate
PubChem CID165139722
Molecular FormulaC21H28FN3O2
Molecular Weight373.47 g/mol
Exact Mass373.22
IUPAC Nametert-butyl N-[[3-[amino-(6-fluoro-5-propan-2-yl-2-pyridinyl)methyl]phenyl]methyl]carbamate
SMILESCC(C)c1ccc(C(N)c2cccc(CNC(=O)OC(C)(C)C)c2)nc1F
InChIInChI=1S/C21H28FN3O2/c1-13(2)16-9-10-17(25-19(16)22)18(23)15-8-6-7-14(11-15)12-24-20(26)27-21(3,4)5/h6-11,13,18H,12,23H2,1-5H3,(H,24,26)
InChIKeyKCCNQXZNFMJPSY-UHFFFAOYSA-N
XLogP4.42
TPSA77.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.47
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-hydroxy-2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]acetate
CID 117494131
methyl 2,3-dihydroxy-3-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]propanoate
CID 171865086
tert-butyl N-[[3-[(propan-2-ylamino)methyl]phenyl]methyl]carbamate
CID 21018889
tert-butyl N-[[3-(2-hydroxypropylamino)phenyl]methyl]carbamate
CID 82539760
ethyl 2-methyl-3-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]propanoate
CID 58009613
3-[(1-amino-2-methylpropyl)-ethoxyphosphoryl]-2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]propanoic acid
CID 152753932
tert-butyl N-[[3-(2,3-dimethylbutan-2-yloxyamino)phenyl]methyl]carbamate
CID 166686967
tert-butyl N-[(4-propan-2-ylphenyl)methyl]carbamate
CID 20739774
tert-butyl N-[[3-[3-(aminomethyl)phenyl]phenyl]methyl]carbamate
CID 110282100
tert-butyl N-[[3-(2-methylpropoxy)phenyl]methyl]carbamate
CID 138586671
tert-butyl N-[[3-[(benzylamino)methyl]phenyl]methyl]carbamate
CID 66616766
tert-butyl N-[[3-(1-methoxypropan-2-ylamino)phenyl]methyl]carbamate
CID 103936425

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[3-[amino-(6-fluoro-5-propan-2-yl-2-pyridinyl)methyl]phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[3-[amino-(6-fluoro-5-propan-2-yl-2-pyridinyl)methyl]phenyl]methyl]carbamate (CID 165139722) is tert-butyl N-[[3-[amino-(6-fluoro-5-propan-2-yl-2-pyridinyl)methyl]phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[3-[amino-(6-fluoro-5-propan-2-yl-2-pyridinyl)methyl]phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[3-[amino-(6-fluoro-5-propan-2-yl-2-pyridinyl)methyl]phenyl]methyl]carbamate is CC(C)c1ccc(C(N)c2cccc(CNC(=O)OC(C)(C)C)c2)nc1F.
What is the InChIKey of tert-butyl N-[[3-[amino-(6-fluoro-5-propan-2-yl-2-pyridinyl)methyl]phenyl]methyl]carbamate?
The InChIKey is KCCNQXZNFMJPSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28FN3O2/c1-13(2)16-9-10-17(25-19(16)22)18(23)15-8-6-7-14(11-15)12-24-20(26)27-21(3,4)5/h6-11,13,18H,12,23H2,1-5H3,(H,24,26).
What are the key properties of tert-butyl N-[[3-[amino-(6-fluoro-5-propan-2-yl-2-pyridinyl)methyl]phenyl]methyl]carbamate?
tert-butyl N-[[3-[amino-(6-fluoro-5-propan-2-yl-2-pyridinyl)methyl]phenyl]methyl]carbamate has a molecular weight of 373.47 g/mol, XLogP of 4.42, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[3-[amino-(6-fluoro-5-propan-2-yl-2-pyridinyl)methyl]phenyl]methyl]carbamate is sourced from PubChem (CID 165139722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).