tert-butyl 4-(6-chloro-3H-pyrrolo[2,3-b]pyridin-2-yl)piperazine-1-carboxylate

C16H21ClN4O2 — CID 161356736

IUPACtert-butyl 4-(6-chloro-3H-pyrrolo[2,3-b]pyridin-2-yl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C2=Nc3nc(Cl)ccc3C2)CC1
InChIInChI=1S/C16H21ClN4O2/c1-16(2,3)23-15(22)21-8-6-20(7-9-21)13-10-11-4-5-12(17)18-14(11)19-13/h4-5H,6-10H2,1-3H3
InChIKeyYADCFDIKEMMSRY-UHFFFAOYSA-N
MW336.82 g/mol
LogP2.87
Rot. Bonds

About tert-butyl 4-(6-chloro-3H-pyrrolo[2,3-b]pyridin-2-yl)piperazine-1-carboxylate

tert-butyl 4-(6-chloro-3H-pyrrolo[2,3-b]pyridin-2-yl)piperazine-1-carboxylate (PubChem CID 161356736) has the molecular formula C16H21ClN4O2 and a molecular weight of 336.82 g/mol. Its IUPAC name is tert-butyl 4-(6-chloro-3H-pyrrolo[2,3-b]pyridin-2-yl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(6-chloro-3H-pyrrolo[2,3-b]pyridin-2-yl)piperazine-1-carboxylate
PubChem CID161356736
Molecular FormulaC16H21ClN4O2
Molecular Weight336.82 g/mol
Exact Mass336.14
IUPAC Nametert-butyl 4-(6-chloro-3H-pyrrolo[2,3-b]pyridin-2-yl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C2=Nc3nc(Cl)ccc3C2)CC1
InChIInChI=1S/C16H21ClN4O2/c1-16(2,3)23-15(22)21-8-6-20(7-9-21)13-10-11-4-5-12(17)18-14(11)19-13/h4-5H,6-10H2,1-3H3
InChIKeyYADCFDIKEMMSRY-UHFFFAOYSA-N
XLogP2.87
TPSA58.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.82
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-(6-chloro-3-ethoxycarbonyl-2-pyridinyl)piperazine-1-carboxylate
CID 58229542
tert-butyl 4-(6-chloropyrazin-2-yl)piperazine-1-carboxylate;2,6-dichloropyrazine
CID 87578550
tert-butyl 4-[6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-pyridinyl]piperazine-1-carboxylate
CID 66693151
tert-butyl 4-(6-iodopyridazin-3-yl)piperazine-1-carboxylate;3-chloro-6-iodopyridazine
CID 161346110
tert-butyl 4-(2-chloro-6-methoxycarbonyl-4-pyridinyl)piperazine-1-carboxylate
CID 178116339
tert-butyl 4-[4,6-bis[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]-1,3,5-triazin-2-yl]-1,4-diazepane-1-carboxylate
CID 90317962
tert-butyl 4-(2,6-dichloro-4-pyridinyl)-4-methylpiperidine-1-carboxylate
CID 122503159
tert-butyl 4-(3-amino-6-chloro-2-pyridinyl)piperidine-1-carboxylate
CID 170307138
tert-butyl 4-(6-chloro-1,5-naphthyridin-3-yl)piperazine-1-carboxylate;2-chloro-7-iodo-1,5-naphthyridine;methane
CID 160523979
tert-butyl 4-(3-chlorophenyl)piperazine-1-carboxylate;ethane
CID 178158418
tert-butyl 4-(5-nitro-2-pyridinyl)piperazine-1-carboxylate;2-chloro-5-nitropyridine
CID 156566035
tert-butyl 4-(6-acetyl-2-pyridinyl)piperazine-1-carboxylate
CID 168933947

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(6-chloro-3H-pyrrolo[2,3-b]pyridin-2-yl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(6-chloro-3H-pyrrolo[2,3-b]pyridin-2-yl)piperazine-1-carboxylate (CID 161356736) is tert-butyl 4-(6-chloro-3H-pyrrolo[2,3-b]pyridin-2-yl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(6-chloro-3H-pyrrolo[2,3-b]pyridin-2-yl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(6-chloro-3H-pyrrolo[2,3-b]pyridin-2-yl)piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C2=Nc3nc(Cl)ccc3C2)CC1.
What is the InChIKey of tert-butyl 4-(6-chloro-3H-pyrrolo[2,3-b]pyridin-2-yl)piperazine-1-carboxylate?
The InChIKey is YADCFDIKEMMSRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN4O2/c1-16(2,3)23-15(22)21-8-6-20(7-9-21)13-10-11-4-5-12(17)18-14(11)19-13/h4-5H,6-10H2,1-3H3.
What are the key properties of tert-butyl 4-(6-chloro-3H-pyrrolo[2,3-b]pyridin-2-yl)piperazine-1-carboxylate?
tert-butyl 4-(6-chloro-3H-pyrrolo[2,3-b]pyridin-2-yl)piperazine-1-carboxylate has a molecular weight of 336.82 g/mol, XLogP of 2.87, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(6-chloro-3H-pyrrolo[2,3-b]pyridin-2-yl)piperazine-1-carboxylate is sourced from PubChem (CID 161356736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).