tert-butyl N-[1-[3-(4-bromo-3-pyridinyl)-2-nitrobenzoyl]piperidin-3-yl]carbamate

C22H25BrN4O5 — CID 175096162

IUPACtert-butyl N-[1-[3-(4-bromo-3-pyridinyl)-2-nitrobenzoyl]piperidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCCN(C(=O)c2cccc(-c3cnccc3Br)c2[N+](=O)[O-])C1
InChIInChI=1S/C22H25BrN4O5/c1-22(2,3)32-21(29)25-14-6-5-11-26(13-14)20(28)16-8-4-7-15(19(16)27(30)31)17-12-24-10-9-18(17)23/h4,7-10,12,14H,5-6,11,13H2,1-3H3,(H,25,29)
InChIKeyXMKVZSQQIMZLGZ-UHFFFAOYSA-N
MW505.37 g/mol
LogP4.55
Rot. Bonds4

About tert-butyl N-[1-[3-(4-bromo-3-pyridinyl)-2-nitrobenzoyl]piperidin-3-yl]carbamate

tert-butyl N-[1-[3-(4-bromo-3-pyridinyl)-2-nitrobenzoyl]piperidin-3-yl]carbamate (PubChem CID 175096162) has the molecular formula C22H25BrN4O5 and a molecular weight of 505.37 g/mol. Its IUPAC name is tert-butyl N-[1-[3-(4-bromo-3-pyridinyl)-2-nitrobenzoyl]piperidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[3-(4-bromo-3-pyridinyl)-2-nitrobenzoyl]piperidin-3-yl]carbamate
PubChem CID175096162
Molecular FormulaC22H25BrN4O5
Molecular Weight505.37 g/mol
Exact Mass504.10
IUPAC Nametert-butyl N-[1-[3-(4-bromo-3-pyridinyl)-2-nitrobenzoyl]piperidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCCN(C(=O)c2cccc(-c3cnccc3Br)c2[N+](=O)[O-])C1
InChIInChI=1S/C22H25BrN4O5/c1-22(2,3)32-21(29)25-14-6-5-11-26(13-14)20(28)16-8-4-7-15(19(16)27(30)31)17-12-24-10-9-18(17)23/h4,7-10,12,14H,5-6,11,13H2,1-3H3,(H,25,29)
InChIKeyXMKVZSQQIMZLGZ-UHFFFAOYSA-N
XLogP4.55
TPSA114.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.37
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(3R)-1-(8-bromonaphthalene-1-carbonyl)piperidin-3-yl]carbamate
CID 171661894
tert-butyl N-(1-benzoylpiperidin-3-yl)carbamate
CID 60549057
tert-butyl N-[(3R)-1-(2-ethynyl-3-methylbenzoyl)piperidin-3-yl]carbamate
CID 169452069
tert-butyl N-[(3R)-1-(2,3-dihydro-1,4-benzodioxine-5-carbonyl)piperidin-3-yl]carbamate
CID 95178815
tert-butyl N-[1-[2-bromo-6-(trifluoromethoxy)benzoyl]piperidin-3-yl]carbamate
CID 171390378
tert-butyl N-[[(3S)-1-(3-methyl-2-nitrobenzoyl)piperidin-3-yl]methyl]carbamate
CID 97007330
tert-butyl N-[(3S)-1-(3-amino-4-pyridinyl)piperidin-3-yl]carbamate
CID 59332360
tert-butyl N-[1-[(3-methoxyphenyl)carbamoyl]piperidin-3-yl]carbamate
CID 47065724
tert-butyl N-[(3S)-1-(3-bromo-4,5-difluorobenzoyl)piperidin-3-yl]carbamate
CID 172646626
tert-butyl N-[(3R)-1-(5-nitro-2-pyridinyl)piperidin-3-yl]carbamate
CID 97174007
tert-butyl N-[(3R)-1-(3-bromo-4,5-difluorobenzoyl)piperidin-3-yl]carbamate
CID 172646625
9H-fluoren-9-ylmethyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate
CID 124585179

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[3-(4-bromo-3-pyridinyl)-2-nitrobenzoyl]piperidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[3-(4-bromo-3-pyridinyl)-2-nitrobenzoyl]piperidin-3-yl]carbamate (CID 175096162) is tert-butyl N-[1-[3-(4-bromo-3-pyridinyl)-2-nitrobenzoyl]piperidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[3-(4-bromo-3-pyridinyl)-2-nitrobenzoyl]piperidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[3-(4-bromo-3-pyridinyl)-2-nitrobenzoyl]piperidin-3-yl]carbamate is CC(C)(C)OC(=O)NC1CCCN(C(=O)c2cccc(-c3cnccc3Br)c2[N+](=O)[O-])C1.
What is the InChIKey of tert-butyl N-[1-[3-(4-bromo-3-pyridinyl)-2-nitrobenzoyl]piperidin-3-yl]carbamate?
The InChIKey is XMKVZSQQIMZLGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25BrN4O5/c1-22(2,3)32-21(29)25-14-6-5-11-26(13-14)20(28)16-8-4-7-15(19(16)27(30)31)17-12-24-10-9-18(17)23/h4,7-10,12,14H,5-6,11,13H2,1-3H3,(H,25,29).
What are the key properties of tert-butyl N-[1-[3-(4-bromo-3-pyridinyl)-2-nitrobenzoyl]piperidin-3-yl]carbamate?
tert-butyl N-[1-[3-(4-bromo-3-pyridinyl)-2-nitrobenzoyl]piperidin-3-yl]carbamate has a molecular weight of 505.37 g/mol, XLogP of 4.55, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[3-(4-bromo-3-pyridinyl)-2-nitrobenzoyl]piperidin-3-yl]carbamate is sourced from PubChem (CID 175096162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).