tert-butyl N-[2-(2-bromo-6-chloro-4-pyridinyl)-2-hydroxyethyl]-N-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]methyl]carbamate

C21H31BrClN3O5 — CID 176590957

IUPACtert-butyl N-[2-(2-bromo-6-chloro-4-pyridinyl)-2-hydroxyethyl]-N-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NC1(CN(CC(O)c2cc(Cl)nc(Br)c2)C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C21H31BrClN3O5/c1-19(2,3)30-17(28)25-21(7-8-21)12-26(18(29)31-20(4,5)6)11-14(27)13-9-15(22)24-16(23)10-13/h9-10,14,27H,7-8,11-12H2,1-6H3,(H,25,28)
InChIKeyQVGKMUBRZKOGTE-UHFFFAOYSA-N
MW520.85 g/mol
LogP4.83
Rot. Bonds6

About tert-butyl N-[2-(2-bromo-6-chloro-4-pyridinyl)-2-hydroxyethyl]-N-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]methyl]carbamate

tert-butyl N-[2-(2-bromo-6-chloro-4-pyridinyl)-2-hydroxyethyl]-N-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]methyl]carbamate (PubChem CID 176590957) has the molecular formula C21H31BrClN3O5 and a molecular weight of 520.85 g/mol. Its IUPAC name is tert-butyl N-[2-(2-bromo-6-chloro-4-pyridinyl)-2-hydroxyethyl]-N-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(2-bromo-6-chloro-4-pyridinyl)-2-hydroxyethyl]-N-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]methyl]carbamate
PubChem CID176590957
Molecular FormulaC21H31BrClN3O5
Molecular Weight520.85 g/mol
Exact Mass519.11
IUPAC Nametert-butyl N-[2-(2-bromo-6-chloro-4-pyridinyl)-2-hydroxyethyl]-N-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NC1(CN(CC(O)c2cc(Cl)nc(Br)c2)C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C21H31BrClN3O5/c1-19(2,3)30-17(28)25-21(7-8-21)12-26(18(29)31-20(4,5)6)11-14(27)13-9-15(22)24-16(23)10-13/h9-10,14,27H,7-8,11-12H2,1-6H3,(H,25,28)
InChIKeyQVGKMUBRZKOGTE-UHFFFAOYSA-N
XLogP4.83
TPSA100.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.85
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[1-[[(2-chloro-6-methylquinazolin-4-yl)amino]methyl]cyclopropyl]carbamate
CID 86691449
tert-butyl N-[1-(6-bromo-4-methyl-2-pyridinyl)-4-methylpiperidin-4-yl]carbamate
CID 175043302
tert-butyl N-[3-chloro-6-(1-hydroxyethyl)-2H-pyridin-3-yl]carbamate
CID 149162336
tert-butyl N-[1-(2-oxopropyl)cyclopropyl]carbamate
CID 115071653
tert-butyl N-[1-(methylaminomethyl)cyclopropyl]carbamate
CID 10798106
tert-butyl N-[1-[(4-bromo-2,5-difluorophenoxy)methyl]cyclopropyl]carbamate
CID 164606981
tert-butyl N-benzyl-N-[(2S)-2-hydroxy-2-phenylethyl]carbamate
CID 102250627
tert-butyl N-(2,6-dibromo-4-pyridinyl)carbamate
CID 121232345
tert-butyl N-[1-[dideuterio(iodo)methyl]cyclopropyl]carbamate
CID 175970767
tert-butyl N-[1-[[7-chloro-1-[(dimethylamino)methyl]-4-oxo-3H-pyrido[3,4-d]pyridazin-5-yl]oxymethyl]cyclopropyl]carbamate
CID 170760116
tert-butyl N-[1-[(3-bromophenyl)sulfonylmethyl]cyclopropyl]carbamate
CID 164606961
tert-butyl N-(2-chloro-7-methyl-5,6-dihydrocyclopenta[b]pyridin-7-yl)carbamate
CID 171624143

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(2-bromo-6-chloro-4-pyridinyl)-2-hydroxyethyl]-N-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[2-(2-bromo-6-chloro-4-pyridinyl)-2-hydroxyethyl]-N-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]methyl]carbamate (CID 176590957) is tert-butyl N-[2-(2-bromo-6-chloro-4-pyridinyl)-2-hydroxyethyl]-N-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(2-bromo-6-chloro-4-pyridinyl)-2-hydroxyethyl]-N-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(2-bromo-6-chloro-4-pyridinyl)-2-hydroxyethyl]-N-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]methyl]carbamate is CC(C)(C)OC(=O)NC1(CN(CC(O)c2cc(Cl)nc(Br)c2)C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl N-[2-(2-bromo-6-chloro-4-pyridinyl)-2-hydroxyethyl]-N-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]methyl]carbamate?
The InChIKey is QVGKMUBRZKOGTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31BrClN3O5/c1-19(2,3)30-17(28)25-21(7-8-21)12-26(18(29)31-20(4,5)6)11-14(27)13-9-15(22)24-16(23)10-13/h9-10,14,27H,7-8,11-12H2,1-6H3,(H,25,28).
What are the key properties of tert-butyl N-[2-(2-bromo-6-chloro-4-pyridinyl)-2-hydroxyethyl]-N-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]methyl]carbamate?
tert-butyl N-[2-(2-bromo-6-chloro-4-pyridinyl)-2-hydroxyethyl]-N-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]methyl]carbamate has a molecular weight of 520.85 g/mol, XLogP of 4.83, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(2-bromo-6-chloro-4-pyridinyl)-2-hydroxyethyl]-N-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]methyl]carbamate is sourced from PubChem (CID 176590957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).