tert-butyl N-[2,2-difluoro-3-[(1-prop-2-ynylpiperidin-4-yl)amino]propyl]carbamate

C16H27F2N3O2 — CID 104955545

IUPACtert-butyl N-[2,2-difluoro-3-[(1-prop-2-ynylpiperidin-4-yl)amino]propyl]carbamate
SMILESC#CCN1CCC(NCC(F)(F)CNC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C16H27F2N3O2/c1-5-8-21-9-6-13(7-10-21)19-11-16(17,18)12-20-14(22)23-15(2,3)4/h1,13,19H,6-12H2,2-4H3,(H,20,22)
InChIKeyOQEHAUCZRNNNKR-UHFFFAOYSA-N
MW331.41 g/mol
LogP1.83
Rot. Bonds6

About tert-butyl N-[2,2-difluoro-3-[(1-prop-2-ynylpiperidin-4-yl)amino]propyl]carbamate

tert-butyl N-[2,2-difluoro-3-[(1-prop-2-ynylpiperidin-4-yl)amino]propyl]carbamate (PubChem CID 104955545) has the molecular formula C16H27F2N3O2 and a molecular weight of 331.41 g/mol. Its IUPAC name is tert-butyl N-[2,2-difluoro-3-[(1-prop-2-ynylpiperidin-4-yl)amino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2,2-difluoro-3-[(1-prop-2-ynylpiperidin-4-yl)amino]propyl]carbamate
PubChem CID104955545
Molecular FormulaC16H27F2N3O2
Molecular Weight331.41 g/mol
Exact Mass331.21
IUPAC Nametert-butyl N-[2,2-difluoro-3-[(1-prop-2-ynylpiperidin-4-yl)amino]propyl]carbamate
SMILESC#CCN1CCC(NCC(F)(F)CNC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C16H27F2N3O2/c1-5-8-21-9-6-13(7-10-21)19-11-16(17,18)12-20-14(22)23-15(2,3)4/h1,13,19H,6-12H2,2-4H3,(H,20,22)
InChIKeyOQEHAUCZRNNNKR-UHFFFAOYSA-N
XLogP1.83
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.41
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[3-[(1-acetylpiperidin-4-yl)amino]-2,2-difluoropropyl]carbamate
CID 104953969
tert-butyl N-[3-(cycloheptylamino)-2,2-difluoropropyl]carbamate
CID 107257366
tert-butyl N-[2,2-difluoro-3-[(4-methylcycloheptyl)amino]propyl]carbamate
CID 107257414
tert-butyl N-[1-cyclopropyl-2-[(1-prop-2-ynylpiperidin-4-yl)amino]ethyl]carbamate
CID 103905921
tert-butyl N-[3-[(3-aminocyclopentyl)amino]-2,2-difluoropropyl]carbamate
CID 107257482
tert-butyl N-[2,2-difluoro-3-[(3-methylcyclohexyl)amino]propyl]carbamate
CID 107257517
tert-butyl 4-(2,2,2-trifluoroethylamino)piperidine-1-carboxylate;hydrochloride
CID 56965527
tert-butyl 1-prop-2-ynylpiperidine-4-carboxylate
CID 126454918
tert-butyl 4-(prop-2-ynylamino)piperidine-1-carboxylate
CID 43652133
tert-butyl N-[3-(1-cyclohexylethylamino)-2,2-difluoropropyl]carbamate
CID 107257467
tert-butyl N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]carbamate
CID 22562166
tert-butyl N-[3-(dicyclopropylmethylamino)-2,2-difluoropropyl]carbamate
CID 104955558

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2,2-difluoro-3-[(1-prop-2-ynylpiperidin-4-yl)amino]propyl]carbamate?
The IUPAC name of tert-butyl N-[2,2-difluoro-3-[(1-prop-2-ynylpiperidin-4-yl)amino]propyl]carbamate (CID 104955545) is tert-butyl N-[2,2-difluoro-3-[(1-prop-2-ynylpiperidin-4-yl)amino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[2,2-difluoro-3-[(1-prop-2-ynylpiperidin-4-yl)amino]propyl]carbamate?
The canonical SMILES for tert-butyl N-[2,2-difluoro-3-[(1-prop-2-ynylpiperidin-4-yl)amino]propyl]carbamate is C#CCN1CCC(NCC(F)(F)CNC(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl N-[2,2-difluoro-3-[(1-prop-2-ynylpiperidin-4-yl)amino]propyl]carbamate?
The InChIKey is OQEHAUCZRNNNKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27F2N3O2/c1-5-8-21-9-6-13(7-10-21)19-11-16(17,18)12-20-14(22)23-15(2,3)4/h1,13,19H,6-12H2,2-4H3,(H,20,22).
What are the key properties of tert-butyl N-[2,2-difluoro-3-[(1-prop-2-ynylpiperidin-4-yl)amino]propyl]carbamate?
tert-butyl N-[2,2-difluoro-3-[(1-prop-2-ynylpiperidin-4-yl)amino]propyl]carbamate has a molecular weight of 331.41 g/mol, XLogP of 1.83, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2,2-difluoro-3-[(1-prop-2-ynylpiperidin-4-yl)amino]propyl]carbamate is sourced from PubChem (CID 104955545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).