2-bromo-3-(cyclopropylmethoxy)pyridine;tert-butyl 4-[3-(cyclopropylmethoxy)-2-pyridinyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate

C36H55BrN6O6 — CID 157071927

IUPAC2-bromo-3-(cyclopropylmethoxy)pyridine;tert-butyl 4-[3-(cyclopropylmethoxy)-2-pyridinyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate
SMILESBrc1ncccc1OCC1CC1.CC(C)(C)OC(=O)N1CCN(c2ncccc2OCC2CC2)CC1.CC(C)(C)OC(=O)N1CCNCC1
InChIInChI=1S/C18H27N3O3.C9H10BrNO.C9H18N2O2/c1-18(2,3)24-17(22)21-11-9-20(10-12-21)16-15(5-4-8-19-16)23-13-14-6-7-14;10-9-8(2-1-5-11-9)12-6-7-3-4-7;1-9(2,3)13-8(12)11-6-4-10-5-7-11/h4-5,8,14H,6-7,9-13H2,1-3H3;1-2,5,7H,3-4,6H2;10H,4-7H2,1-3H3
InChIKeyACNLWZJNKNYWCC-UHFFFAOYSA-N
MW747.78 g/mol
LogP6.39
Rot. Bonds7

About 2-bromo-3-(cyclopropylmethoxy)pyridine;tert-butyl 4-[3-(cyclopropylmethoxy)-2-pyridinyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate

2-bromo-3-(cyclopropylmethoxy)pyridine;tert-butyl 4-[3-(cyclopropylmethoxy)-2-pyridinyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate (PubChem CID 157071927) has the molecular formula C36H55BrN6O6 and a molecular weight of 747.78 g/mol. Its IUPAC name is 2-bromo-3-(cyclopropylmethoxy)pyridine;tert-butyl 4-[3-(cyclopropylmethoxy)-2-pyridinyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate.

Molecular Properties

Compound Name2-bromo-3-(cyclopropylmethoxy)pyridine;tert-butyl 4-[3-(cyclopropylmethoxy)-2-pyridinyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate
PubChem CID157071927
Molecular FormulaC36H55BrN6O6
Molecular Weight747.78 g/mol
Exact Mass746.34
IUPAC Name2-bromo-3-(cyclopropylmethoxy)pyridine;tert-butyl 4-[3-(cyclopropylmethoxy)-2-pyridinyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate
SMILESBrc1ncccc1OCC1CC1.CC(C)(C)OC(=O)N1CCN(c2ncccc2OCC2CC2)CC1.CC(C)(C)OC(=O)N1CCNCC1
InChIInChI=1S/C18H27N3O3.C9H10BrNO.C9H18N2O2/c1-18(2,3)24-17(22)21-11-9-20(10-12-21)16-15(5-4-8-19-16)23-13-14-6-7-14;10-9-8(2-1-5-11-9)12-6-7-3-4-7;1-9(2,3)13-8(12)11-6-4-10-5-7-11/h4-5,8,14H,6-7,9-13H2,1-3H3;1-2,5,7H,3-4,6H2;10H,4-7H2,1-3H3
InChIKeyACNLWZJNKNYWCC-UHFFFAOYSA-N
XLogP6.39
TPSA118.59 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.78
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-(3-methoxy-2-pyridinyl)piperazine-1-carboxylate
CID 70571171
tert-butyl 4-[(2-chlorophenoxy)methyl]piperidine-1-carboxylate
CID 154662433
tert-butyl 4-(3-bromo-4-methyl-2-pyridinyl)piperazine-1-carboxylate
CID 176508616
tert-butyl 4-[(2-amino-3-methylphenoxy)methyl]piperidine-1-carboxylate
CID 154815063
tert-butyl 4-[3-(1-ethylpyrrolidin-2-yl)-2-pyridinyl]piperazine-1-carboxylate
CID 102541722
tert-butyl 4-[(4-bromo-2-methylphenoxy)methyl]piperidine-1-carboxylate
CID 118053135
tert-butyl 4-[3-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-2-pyridinyl]piperazine-1-carboxylate
CID 168503568
tert-butyl 4-[[2-(dimethylamino)phenoxy]methyl]piperidine-1-carboxylate
CID 22248451
(3S)-3-[(2-bromo-3-pyridinyl)oxymethyl]piperidine-1-carboxylic acid
CID 143633716
tert-butyl 4-(1H-imidazo[4,5-b]pyridin-2-yloxymethyl)piperidine-1-carboxylate
CID 71630338
3-bromo-1H-pyrrolo[2,3-b]pyridine;tert-butyl piperazine-1-carboxylate;tert-butyl 4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperazine-1-carboxylate;oxolane
CID 159824627
potassium;acetic acid;2-bromopyridine;tert-butyl piperazine-1-carboxylate;tert-butyl 4-pyridin-2-ylpiperazine-1-carboxylate;2-methylpropan-2-olate;palladium
CID 157389553

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-(cyclopropylmethoxy)pyridine;tert-butyl 4-[3-(cyclopropylmethoxy)-2-pyridinyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate?
The IUPAC name of 2-bromo-3-(cyclopropylmethoxy)pyridine;tert-butyl 4-[3-(cyclopropylmethoxy)-2-pyridinyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate (CID 157071927) is 2-bromo-3-(cyclopropylmethoxy)pyridine;tert-butyl 4-[3-(cyclopropylmethoxy)-2-pyridinyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate.
What is the SMILES notation for 2-bromo-3-(cyclopropylmethoxy)pyridine;tert-butyl 4-[3-(cyclopropylmethoxy)-2-pyridinyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate?
The canonical SMILES for 2-bromo-3-(cyclopropylmethoxy)pyridine;tert-butyl 4-[3-(cyclopropylmethoxy)-2-pyridinyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate is Brc1ncccc1OCC1CC1.CC(C)(C)OC(=O)N1CCN(c2ncccc2OCC2CC2)CC1.CC(C)(C)OC(=O)N1CCNCC1.
What is the InChIKey of 2-bromo-3-(cyclopropylmethoxy)pyridine;tert-butyl 4-[3-(cyclopropylmethoxy)-2-pyridinyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate?
The InChIKey is ACNLWZJNKNYWCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O3.C9H10BrNO.C9H18N2O2/c1-18(2,3)24-17(22)21-11-9-20(10-12-21)16-15(5-4-8-19-16)23-13-14-6-7-14;10-9-8(2-1-5-11-9)12-6-7-3-4-7;1-9(2,3)13-8(12)11-6-4-10-5-7-11/h4-5,8,14H,6-7,9-13H2,1-3H3;1-2,5,7H,3-4,6H2;10H,4-7H2,1-3H3.
What are the key properties of 2-bromo-3-(cyclopropylmethoxy)pyridine;tert-butyl 4-[3-(cyclopropylmethoxy)-2-pyridinyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate?
2-bromo-3-(cyclopropylmethoxy)pyridine;tert-butyl 4-[3-(cyclopropylmethoxy)-2-pyridinyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate has a molecular weight of 747.78 g/mol, XLogP of 6.39, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-(cyclopropylmethoxy)pyridine;tert-butyl 4-[3-(cyclopropylmethoxy)-2-pyridinyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate is sourced from PubChem (CID 157071927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).