tert-butyl N-[3-[[1-(5-bromofuran-2-carbonyl)piperidin-4-yl]amino]-3-oxopropyl]carbamate

C18H26BrN3O5 — CID 108548249

IUPACtert-butyl N-[3-[[1-(5-bromofuran-2-carbonyl)piperidin-4-yl]amino]-3-oxopropyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(=O)NC1CCN(C(=O)c2ccc(Br)o2)CC1
InChIInChI=1S/C18H26BrN3O5/c1-18(2,3)27-17(25)20-9-6-15(23)21-12-7-10-22(11-8-12)16(24)13-4-5-14(19)26-13/h4-5,12H,6-11H2,1-3H3,(H,20,25)(H,21,23)
InChIKeyWTKIVCZNUYCYEL-UHFFFAOYSA-N
MW444.33 g/mol
LogP2.68
Rot. Bonds5

About tert-butyl N-[3-[[1-(5-bromofuran-2-carbonyl)piperidin-4-yl]amino]-3-oxopropyl]carbamate

tert-butyl N-[3-[[1-(5-bromofuran-2-carbonyl)piperidin-4-yl]amino]-3-oxopropyl]carbamate (PubChem CID 108548249) has the molecular formula C18H26BrN3O5 and a molecular weight of 444.33 g/mol. Its IUPAC name is tert-butyl N-[3-[[1-(5-bromofuran-2-carbonyl)piperidin-4-yl]amino]-3-oxopropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[1-(5-bromofuran-2-carbonyl)piperidin-4-yl]amino]-3-oxopropyl]carbamate
PubChem CID108548249
Molecular FormulaC18H26BrN3O5
Molecular Weight444.33 g/mol
Exact Mass443.11
IUPAC Nametert-butyl N-[3-[[1-(5-bromofuran-2-carbonyl)piperidin-4-yl]amino]-3-oxopropyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(=O)NC1CCN(C(=O)c2ccc(Br)o2)CC1
InChIInChI=1S/C18H26BrN3O5/c1-18(2,3)27-17(25)20-9-6-15(23)21-12-7-10-22(11-8-12)16(24)13-4-5-14(19)26-13/h4-5,12H,6-11H2,1-3H3,(H,20,25)(H,21,23)
InChIKeyWTKIVCZNUYCYEL-UHFFFAOYSA-N
XLogP2.68
TPSA100.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.33
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[3-[[1-(2-bromobenzoyl)piperidin-4-yl]amino]-3-oxopropyl]carbamate
CID 108919588
N-[1-(5-bromofuran-2-carbonyl)piperidin-4-yl]pentanamide
CID 108555501
tert-butyl N-[3-oxo-3-[[1-(2-sulfanylbenzoyl)piperidin-4-yl]amino]propyl]carbamate
CID 108548266
ethyl 4-[[1-(5-bromofuran-2-carbonyl)piperidin-4-yl]amino]-4-oxobutanoate
CID 108564540
tert-butyl N-[3-[[1-(2-methoxybenzoyl)piperidin-4-yl]amino]-3-oxopropyl]carbamate
CID 108548229
tert-butyl N-[3-[[1-(1,3-benzodioxole-5-carbonyl)piperidin-4-yl]amino]-3-oxopropyl]carbamate
CID 108548290
N-[1-(5-bromofuran-2-carbonyl)piperidin-4-yl]-4-(4-methylphenoxy)butanamide
CID 108553427
tert-butyl N-[3-oxo-3-[[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]amino]propyl]carbamate
CID 108548270
tert-butyl N-[3-[[1-[(E)-3-(2-bromophenyl)prop-2-enoyl]piperidin-4-yl]amino]-3-oxopropyl]carbamate
CID 108919736
tert-butyl N-[3-[4-[3-(4-chlorophenyl)propanoylamino]piperidin-1-yl]-3-oxopropyl]carbamate
CID 108556545
(5-bromofuran-2-yl)-[4-(methylamino)piperidin-1-yl]methanone
CID 119560232
tert-butyl N-[3-[[1-(dimethylcarbamoyl)piperidin-4-yl]amino]-3-oxopropyl]carbamate
CID 108558938

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[1-(5-bromofuran-2-carbonyl)piperidin-4-yl]amino]-3-oxopropyl]carbamate?
The IUPAC name of tert-butyl N-[3-[[1-(5-bromofuran-2-carbonyl)piperidin-4-yl]amino]-3-oxopropyl]carbamate (CID 108548249) is tert-butyl N-[3-[[1-(5-bromofuran-2-carbonyl)piperidin-4-yl]amino]-3-oxopropyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[[1-(5-bromofuran-2-carbonyl)piperidin-4-yl]amino]-3-oxopropyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[[1-(5-bromofuran-2-carbonyl)piperidin-4-yl]amino]-3-oxopropyl]carbamate is CC(C)(C)OC(=O)NCCC(=O)NC1CCN(C(=O)c2ccc(Br)o2)CC1.
What is the InChIKey of tert-butyl N-[3-[[1-(5-bromofuran-2-carbonyl)piperidin-4-yl]amino]-3-oxopropyl]carbamate?
The InChIKey is WTKIVCZNUYCYEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26BrN3O5/c1-18(2,3)27-17(25)20-9-6-15(23)21-12-7-10-22(11-8-12)16(24)13-4-5-14(19)26-13/h4-5,12H,6-11H2,1-3H3,(H,20,25)(H,21,23).
What are the key properties of tert-butyl N-[3-[[1-(5-bromofuran-2-carbonyl)piperidin-4-yl]amino]-3-oxopropyl]carbamate?
tert-butyl N-[3-[[1-(5-bromofuran-2-carbonyl)piperidin-4-yl]amino]-3-oxopropyl]carbamate has a molecular weight of 444.33 g/mol, XLogP of 2.68, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[1-(5-bromofuran-2-carbonyl)piperidin-4-yl]amino]-3-oxopropyl]carbamate is sourced from PubChem (CID 108548249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).