tert-butyl N-[1-[[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]amino]piperidin-4-yl]carbamate

C19H29ClFN3O4 — CID 146506041

IUPACtert-butyl N-[1-[[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]amino]piperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(NCC(O)COc2ccc(Cl)c(F)c2)CC1
InChIInChI=1S/C19H29ClFN3O4/c1-19(2,3)28-18(26)23-13-6-8-24(9-7-13)22-11-14(25)12-27-15-4-5-16(20)17(21)10-15/h4-5,10,13-14,22,25H,6-9,11-12H2,1-3H3,(H,23,26)
InChIKeyIDZFIZSIKMTWQM-UHFFFAOYSA-N
MW417.91 g/mol
LogP2.71
Rot. Bonds7

About tert-butyl N-[1-[[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]amino]piperidin-4-yl]carbamate

tert-butyl N-[1-[[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]amino]piperidin-4-yl]carbamate (PubChem CID 146506041) has the molecular formula C19H29ClFN3O4 and a molecular weight of 417.91 g/mol. Its IUPAC name is tert-butyl N-[1-[[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]amino]piperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]amino]piperidin-4-yl]carbamate
PubChem CID146506041
Molecular FormulaC19H29ClFN3O4
Molecular Weight417.91 g/mol
Exact Mass417.18
IUPAC Nametert-butyl N-[1-[[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]amino]piperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(NCC(O)COc2ccc(Cl)c(F)c2)CC1
InChIInChI=1S/C19H29ClFN3O4/c1-19(2,3)28-18(26)23-13-6-8-24(9-7-13)22-11-14(25)12-27-15-4-5-16(20)17(21)10-15/h4-5,10,13-14,22,25H,6-9,11-12H2,1-3H3,(H,23,26)
InChIKeyIDZFIZSIKMTWQM-UHFFFAOYSA-N
XLogP2.71
TPSA83.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.91
LogP ≤ 52.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[1-[[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]amino]piperidin-4-yl]carbamate with MolForge

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Related Compounds

2-(4-chloro-3-fluorophenoxy)-N-[1-[[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]amino]piperidin-4-yl]acetamide
CID 146458131
tert-butyl N-[1-[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]pyrrolidin-3-yl]carbamate
CID 155076375
tert-butyl N-[(1S,3S)-3-[[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]amino]cyclopentyl]carbamate
CID 155076412
5-chloro-N-[4-[[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]amino]piperidin-1-yl]pyridine-2-carboxamide
CID 146457770
5-chloro-N'-[1-[[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]amino]pyrrolidin-3-yl]-1-benzofuran-2-carbohydrazide
CID 155076352
[4-[[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]amino]cyclohexyl]methyl N-tert-butylcarbamate
CID 175222275
tert-butyl N-[3-[4-(4-chloro-3-fluorophenoxy)-3-oxobutyl]cyclopentyl]carbamate
CID 157442756
[1-[(4-aminopiperidin-1-yl)amino]-3-(4-chloro-3-fluorophenoxy)propan-2-yl] 2,2,2-trifluoroacetate
CID 146457964
tert-butyl (3R)-3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]piperidine-1-carboxylate
CID 175746278
2-(4-chloro-3-fluorophenoxy)-N-[4-[[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]amino]-3,5-dimethylcyclohexyl]acetamide
CID 166788581
5-chloro-N-[4-[(3R)-4-(4-chloro-3-fluorophenoxy)-3-hydroxybutyl]piperidin-1-yl]pyridine-2-carboxamide
CID 158936552
1-(4-chloro-3-methylphenoxy)-3-(piperidin-1-ylamino)propan-2-ol
CID 83013958

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]amino]piperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]amino]piperidin-4-yl]carbamate (CID 146506041) is tert-butyl N-[1-[[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]amino]piperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]amino]piperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]amino]piperidin-4-yl]carbamate is CC(C)(C)OC(=O)NC1CCN(NCC(O)COc2ccc(Cl)c(F)c2)CC1.
What is the InChIKey of tert-butyl N-[1-[[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]amino]piperidin-4-yl]carbamate?
The InChIKey is IDZFIZSIKMTWQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29ClFN3O4/c1-19(2,3)28-18(26)23-13-6-8-24(9-7-13)22-11-14(25)12-27-15-4-5-16(20)17(21)10-15/h4-5,10,13-14,22,25H,6-9,11-12H2,1-3H3,(H,23,26).
What are the key properties of tert-butyl N-[1-[[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]amino]piperidin-4-yl]carbamate?
tert-butyl N-[1-[[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]amino]piperidin-4-yl]carbamate has a molecular weight of 417.91 g/mol, XLogP of 2.71, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]amino]piperidin-4-yl]carbamate is sourced from PubChem (CID 146506041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).