tert-butyl 4-(5-amino-3-chloro-2-pyridinyl)piperazine-1-carboxylate

C14H21ClN4O2 — CID 68536999

IUPACtert-butyl 4-(5-amino-3-chloro-2-pyridinyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ncc(N)cc2Cl)CC1
InChIInChI=1S/C14H21ClN4O2/c1-14(2,3)21-13(20)19-6-4-18(5-7-19)12-11(15)8-10(16)9-17-12/h8-9H,4-7,16H2,1-3H3
InChIKeyMGJJWQPUNAQTLI-UHFFFAOYSA-N
MW312.80 g/mol
LogP2.37
Rot. Bonds1

About tert-butyl 4-(5-amino-3-chloro-2-pyridinyl)piperazine-1-carboxylate

tert-butyl 4-(5-amino-3-chloro-2-pyridinyl)piperazine-1-carboxylate (PubChem CID 68536999) has the molecular formula C14H21ClN4O2 and a molecular weight of 312.80 g/mol. Its IUPAC name is tert-butyl 4-(5-amino-3-chloro-2-pyridinyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(5-amino-3-chloro-2-pyridinyl)piperazine-1-carboxylate
PubChem CID68536999
Molecular FormulaC14H21ClN4O2
Molecular Weight312.80 g/mol
Exact Mass312.14
IUPAC Nametert-butyl 4-(5-amino-3-chloro-2-pyridinyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ncc(N)cc2Cl)CC1
InChIInChI=1S/C14H21ClN4O2/c1-14(2,3)21-13(20)19-6-4-18(5-7-19)12-11(15)8-10(16)9-17-12/h8-9H,4-7,16H2,1-3H3
InChIKeyMGJJWQPUNAQTLI-UHFFFAOYSA-N
XLogP2.37
TPSA71.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.80
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(5-amino-3-chloro-2-pyridinyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(5-amino-3-chloro-2-pyridinyl)piperazine-1-carboxylate (CID 68536999) is tert-butyl 4-(5-amino-3-chloro-2-pyridinyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(5-amino-3-chloro-2-pyridinyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(5-amino-3-chloro-2-pyridinyl)piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ncc(N)cc2Cl)CC1.
What is the InChIKey of tert-butyl 4-(5-amino-3-chloro-2-pyridinyl)piperazine-1-carboxylate?
The InChIKey is MGJJWQPUNAQTLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN4O2/c1-14(2,3)21-13(20)19-6-4-18(5-7-19)12-11(15)8-10(16)9-17-12/h8-9H,4-7,16H2,1-3H3.
What are the key properties of tert-butyl 4-(5-amino-3-chloro-2-pyridinyl)piperazine-1-carboxylate?
tert-butyl 4-(5-amino-3-chloro-2-pyridinyl)piperazine-1-carboxylate has a molecular weight of 312.80 g/mol, XLogP of 2.37, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(5-amino-3-chloro-2-pyridinyl)piperazine-1-carboxylate is sourced from PubChem (CID 68536999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).