tert-butyl-[1-[3-(2,5-difluorophenyl)prop-2-enyl]piperidin-4-yl]carbamic acid

C19H26F2N2O2 — CID 66773409

IUPACtert-butyl-[1-[3-(2,5-difluorophenyl)prop-2-enyl]piperidin-4-yl]carbamic acid
SMILESCC(C)(C)N(C(=O)O)C1CCN(CC=Cc2cc(F)ccc2F)CC1
InChIInChI=1S/C19H26F2N2O2/c1-19(2,3)23(18(24)25)16-8-11-22(12-9-16)10-4-5-14-13-15(20)6-7-17(14)21/h4-7,13,16H,8-12H2,1-3H3,(H,24,25)
InChIKeyYPCSJGLZMZEMLS-UHFFFAOYSA-N
MW352.43 g/mol
LogP4.22
Rot. Bonds4

About tert-butyl-[1-[3-(2,5-difluorophenyl)prop-2-enyl]piperidin-4-yl]carbamic acid

tert-butyl-[1-[3-(2,5-difluorophenyl)prop-2-enyl]piperidin-4-yl]carbamic acid (PubChem CID 66773409) has the molecular formula C19H26F2N2O2 and a molecular weight of 352.43 g/mol. Its IUPAC name is tert-butyl-[1-[3-(2,5-difluorophenyl)prop-2-enyl]piperidin-4-yl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[1-[3-(2,5-difluorophenyl)prop-2-enyl]piperidin-4-yl]carbamic acid
PubChem CID66773409
Molecular FormulaC19H26F2N2O2
Molecular Weight352.43 g/mol
Exact Mass352.20
IUPAC Nametert-butyl-[1-[3-(2,5-difluorophenyl)prop-2-enyl]piperidin-4-yl]carbamic acid
SMILESCC(C)(C)N(C(=O)O)C1CCN(CC=Cc2cc(F)ccc2F)CC1
InChIInChI=1S/C19H26F2N2O2/c1-19(2,3)23(18(24)25)16-8-11-22(12-9-16)10-4-5-14-13-15(20)6-7-17(14)21/h4-7,13,16H,8-12H2,1-3H3,(H,24,25)
InChIKeyYPCSJGLZMZEMLS-UHFFFAOYSA-N
XLogP4.22
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

tert-butyl-[1-[3-(5-fluoro-2-methoxyphenoxy)propyl]piperidin-4-yl]carbamic acid
CID 67854468
tert-butyl-[1-[2-(6-fluoro-2-oxoquinoxalin-1-yl)ethyl]piperidin-4-yl]carbamic acid
CID 66773432
tert-butyl-[(3R)-1-(2,2-difluoroethyl)pyrrolidin-3-yl]carbamic acid
CID 87400889
(E)-4-(2,5-difluorophenyl)but-3-enoic acid
CID 82282110
2-[(E)-but-1-enyl]-1,4-difluorobenzene
CID 58787158
(E)-6-(2,5-difluorophenyl)-2-methylhex-5-en-2-amine
CID 82473430
N-[4-(2,5-difluorophenyl)but-3-enyl]cyclopropanamine
CID 79590863
tert-butyl-[3-(2,4-difluorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]carbamic acid
CID 69001434
methyl 1-[3-(2,5-difluorophenyl)prop-2-enyl]-4-[3-(6-methoxy-3-oxo-1,4-benzoxazin-4-yl)propyl]piperidine-3-carboxylate
CID 66775928
methyl (3S,4S)-1-[(E)-3-(2,5-difluorophenyl)prop-2-enyl]-4-[3-(6-methoxy-3-oxo-1,4-benzoxazin-4-yl)propyl]piperidine-3-carboxylate
CID 86642666
tert-butyl-[1-[(5-fluoro-3-hydroxy-11-oxo-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-3-yl)methyl]piperidin-4-yl]carbamic acid
CID 68597585
1-[(E)-3-(2,4-difluorophenyl)prop-2-enyl]-6-methylpiperidine-3-carboxylic acid
CID 122124531

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[1-[3-(2,5-difluorophenyl)prop-2-enyl]piperidin-4-yl]carbamic acid?
The IUPAC name of tert-butyl-[1-[3-(2,5-difluorophenyl)prop-2-enyl]piperidin-4-yl]carbamic acid (CID 66773409) is tert-butyl-[1-[3-(2,5-difluorophenyl)prop-2-enyl]piperidin-4-yl]carbamic acid.
What is the SMILES notation for tert-butyl-[1-[3-(2,5-difluorophenyl)prop-2-enyl]piperidin-4-yl]carbamic acid?
The canonical SMILES for tert-butyl-[1-[3-(2,5-difluorophenyl)prop-2-enyl]piperidin-4-yl]carbamic acid is CC(C)(C)N(C(=O)O)C1CCN(CC=Cc2cc(F)ccc2F)CC1.
What is the InChIKey of tert-butyl-[1-[3-(2,5-difluorophenyl)prop-2-enyl]piperidin-4-yl]carbamic acid?
The InChIKey is YPCSJGLZMZEMLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26F2N2O2/c1-19(2,3)23(18(24)25)16-8-11-22(12-9-16)10-4-5-14-13-15(20)6-7-17(14)21/h4-7,13,16H,8-12H2,1-3H3,(H,24,25).
What are the key properties of tert-butyl-[1-[3-(2,5-difluorophenyl)prop-2-enyl]piperidin-4-yl]carbamic acid?
tert-butyl-[1-[3-(2,5-difluorophenyl)prop-2-enyl]piperidin-4-yl]carbamic acid has a molecular weight of 352.43 g/mol, XLogP of 4.22, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[1-[3-(2,5-difluorophenyl)prop-2-enyl]piperidin-4-yl]carbamic acid is sourced from PubChem (CID 66773409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).