tert-butyl N-[3-[(1-ethylpyrrol-2-yl)methylamino]-2,2-difluoropropyl]carbamate

C15H25F2N3O2 — CID 107257566

IUPACtert-butyl N-[3-[(1-ethylpyrrol-2-yl)methylamino]-2,2-difluoropropyl]carbamate
SMILESCCn1cccc1CNCC(F)(F)CNC(=O)OC(C)(C)C
InChIInChI=1S/C15H25F2N3O2/c1-5-20-8-6-7-12(20)9-18-10-15(16,17)11-19-13(21)22-14(2,3)4/h6-8,18H,5,9-11H2,1-4H3,(H,19,21)
InChIKeyCOTDLWBPRZEBMT-UHFFFAOYSA-N
MW317.38 g/mol
LogP2.76
Rot. Bonds7

About tert-butyl N-[3-[(1-ethylpyrrol-2-yl)methylamino]-2,2-difluoropropyl]carbamate

tert-butyl N-[3-[(1-ethylpyrrol-2-yl)methylamino]-2,2-difluoropropyl]carbamate (PubChem CID 107257566) has the molecular formula C15H25F2N3O2 and a molecular weight of 317.38 g/mol. Its IUPAC name is tert-butyl N-[3-[(1-ethylpyrrol-2-yl)methylamino]-2,2-difluoropropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[(1-ethylpyrrol-2-yl)methylamino]-2,2-difluoropropyl]carbamate
PubChem CID107257566
Molecular FormulaC15H25F2N3O2
Molecular Weight317.38 g/mol
Exact Mass317.19
IUPAC Nametert-butyl N-[3-[(1-ethylpyrrol-2-yl)methylamino]-2,2-difluoropropyl]carbamate
SMILESCCn1cccc1CNCC(F)(F)CNC(=O)OC(C)(C)C
InChIInChI=1S/C15H25F2N3O2/c1-5-20-8-6-7-12(20)9-18-10-15(16,17)11-19-13(21)22-14(2,3)4/h6-8,18H,5,9-11H2,1-4H3,(H,19,21)
InChIKeyCOTDLWBPRZEBMT-UHFFFAOYSA-N
XLogP2.76
TPSA55.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.38
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[2-methyl-1-[(1-propylpyrrol-2-yl)methylamino]propan-2-yl]carbamate
CID 107249905
tert-butyl N-[3-[(2,6-difluorophenyl)methylamino]-2,2-difluoropropyl]carbamate
CID 104954072
tert-butyl N-[4-[(1-ethylpyrrol-2-yl)methylamino]phenyl]carbamate
CID 107240502
tert-butyl N-[2-[(1-ethylpyrrol-2-yl)methylamino]ethyl]-N-methylcarbamate
CID 107245208
tert-butyl N-[2,2-difluoro-3-[(4-hydroxyphenyl)methylamino]propyl]carbamate
CID 102809780
3-[(1-ethylpyrrol-2-yl)methylamino]-2-methylpropane-1,2-diol
CID 66445604
N-[2-[(1-ethylpyrrol-2-yl)methylamino]ethyl]acetamide
CID 66411108
tert-butyl N-[3-[(2-tert-butylpyrimidin-5-yl)methylamino]-2,2-difluoropropyl]carbamate
CID 114276626
tert-butyl N-[3-[(3-bromo-4-fluorophenyl)methylamino]-2,2-difluoropropyl]carbamate
CID 107257334
tert-butyl N-[3-[(5-bromo-2-hydroxyphenyl)methylamino]-2,2-difluoropropyl]carbamate
CID 107738048
3-[(1-ethylpyrrol-2-yl)methylamino]-N-propylpropanamide
CID 66443625
tert-butyl N-[2,2-difluoro-3-(2-methylpropylamino)propyl]carbamate
CID 104953993

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[(1-ethylpyrrol-2-yl)methylamino]-2,2-difluoropropyl]carbamate?
The IUPAC name of tert-butyl N-[3-[(1-ethylpyrrol-2-yl)methylamino]-2,2-difluoropropyl]carbamate (CID 107257566) is tert-butyl N-[3-[(1-ethylpyrrol-2-yl)methylamino]-2,2-difluoropropyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[(1-ethylpyrrol-2-yl)methylamino]-2,2-difluoropropyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[(1-ethylpyrrol-2-yl)methylamino]-2,2-difluoropropyl]carbamate is CCn1cccc1CNCC(F)(F)CNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[3-[(1-ethylpyrrol-2-yl)methylamino]-2,2-difluoropropyl]carbamate?
The InChIKey is COTDLWBPRZEBMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25F2N3O2/c1-5-20-8-6-7-12(20)9-18-10-15(16,17)11-19-13(21)22-14(2,3)4/h6-8,18H,5,9-11H2,1-4H3,(H,19,21).
What are the key properties of tert-butyl N-[3-[(1-ethylpyrrol-2-yl)methylamino]-2,2-difluoropropyl]carbamate?
tert-butyl N-[3-[(1-ethylpyrrol-2-yl)methylamino]-2,2-difluoropropyl]carbamate has a molecular weight of 317.38 g/mol, XLogP of 2.76, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[(1-ethylpyrrol-2-yl)methylamino]-2,2-difluoropropyl]carbamate is sourced from PubChem (CID 107257566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).