tert-butyl 4-[3-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-2-pyridinyl]piperazine-1-carboxylate

C19H27BrN4O3 — CID 168503568

IUPACtert-butyl 4-[3-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-2-pyridinyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ncccc2N2CC(CBr)CC2=O)CC1
InChIInChI=1S/C19H27BrN4O3/c1-19(2,3)27-18(26)23-9-7-22(8-10-23)17-15(5-4-6-21-17)24-13-14(12-20)11-16(24)25/h4-6,14H,7-13H2,1-3H3
InChIKeyXXEFHWVNBFRPRP-UHFFFAOYSA-N
MW439.35 g/mol
LogP2.89
Rot. Bonds3

About tert-butyl 4-[3-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-2-pyridinyl]piperazine-1-carboxylate

tert-butyl 4-[3-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-2-pyridinyl]piperazine-1-carboxylate (PubChem CID 168503568) has the molecular formula C19H27BrN4O3 and a molecular weight of 439.35 g/mol. Its IUPAC name is tert-butyl 4-[3-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-2-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-2-pyridinyl]piperazine-1-carboxylate
PubChem CID168503568
Molecular FormulaC19H27BrN4O3
Molecular Weight439.35 g/mol
Exact Mass438.13
IUPAC Nametert-butyl 4-[3-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-2-pyridinyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ncccc2N2CC(CBr)CC2=O)CC1
InChIInChI=1S/C19H27BrN4O3/c1-19(2,3)27-18(26)23-9-7-22(8-10-23)17-15(5-4-6-21-17)24-13-14(12-20)11-16(24)25/h4-6,14H,7-13H2,1-3H3
InChIKeyXXEFHWVNBFRPRP-UHFFFAOYSA-N
XLogP2.89
TPSA65.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.35
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-2-carboxylic acid
CID 131739918
tert-butyl 4-(3-methoxy-2-pyridinyl)piperazine-1-carboxylate
CID 70571171
tert-butyl 4-[3-(1-ethylpyrrolidin-2-yl)-2-pyridinyl]piperazine-1-carboxylate
CID 102541722
tert-butyl 4-(5-aminoquinolin-8-yl)piperazine-1-carboxylate
CID 75537190
tert-butyl 4-[5-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-2-pyridinyl]piperazine-1-carboxylate
CID 168666231
tert-butyl 4-(3-fluoro-2-pyridinyl)-1,4-diazepane-1-carboxylate
CID 171323898
4-(bromomethyl)-1-(3-fluoro-2-pyridinyl)pyrrolidin-2-one
CID 168505869
tert-butyl 4-[3-(acetamidocarbamoyl)-2-pyridinyl]piperazine-1-carboxylate
CID 139512603
tert-butyl 4-(3-bromo-4-methyl-2-pyridinyl)piperazine-1-carboxylate
CID 176508616
3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrazine-2-carboxylic acid
CID 169205005
tert-butyl 2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
CID 168503572
tert-butyl 4-(6-chloroisoquinolin-1-yl)piperazine-1-carboxylate
CID 176901250

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-2-pyridinyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-2-pyridinyl]piperazine-1-carboxylate (CID 168503568) is tert-butyl 4-[3-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-2-pyridinyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-2-pyridinyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-2-pyridinyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ncccc2N2CC(CBr)CC2=O)CC1.
What is the InChIKey of tert-butyl 4-[3-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-2-pyridinyl]piperazine-1-carboxylate?
The InChIKey is XXEFHWVNBFRPRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27BrN4O3/c1-19(2,3)27-18(26)23-9-7-22(8-10-23)17-15(5-4-6-21-17)24-13-14(12-20)11-16(24)25/h4-6,14H,7-13H2,1-3H3.
What are the key properties of tert-butyl 4-[3-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-2-pyridinyl]piperazine-1-carboxylate?
tert-butyl 4-[3-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-2-pyridinyl]piperazine-1-carboxylate has a molecular weight of 439.35 g/mol, XLogP of 2.89, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-2-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 168503568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).