tert-butyl (3S)-4-[2-(2-methoxyethoxy)pyridine-4-carbonyl]-3-methylpiperazine-1-carboxylate

C19H29N3O5 — CID 124891577

IUPACtert-butyl (3S)-4-[2-(2-methoxyethoxy)pyridine-4-carbonyl]-3-methylpiperazine-1-carboxylate
SMILESCOCCOc1cc(C(=O)N2CCN(C(=O)OC(C)(C)C)C[C@@H]2C)ccn1
InChIInChI=1S/C19H29N3O5/c1-14-13-21(18(24)27-19(2,3)4)8-9-22(14)17(23)15-6-7-20-16(12-15)26-11-10-25-5/h6-7,12,14H,8-11,13H2,1-5H3/t14-/m0/s1
InChIKeyDIDKHDGWJXCKKO-AWEZNQCLSA-N
MW379.46 g/mol
LogP2.19
Rot. Bonds5

About tert-butyl (3S)-4-[2-(2-methoxyethoxy)pyridine-4-carbonyl]-3-methylpiperazine-1-carboxylate

tert-butyl (3S)-4-[2-(2-methoxyethoxy)pyridine-4-carbonyl]-3-methylpiperazine-1-carboxylate (PubChem CID 124891577) has the molecular formula C19H29N3O5 and a molecular weight of 379.46 g/mol. Its IUPAC name is tert-butyl (3S)-4-[2-(2-methoxyethoxy)pyridine-4-carbonyl]-3-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-4-[2-(2-methoxyethoxy)pyridine-4-carbonyl]-3-methylpiperazine-1-carboxylate
PubChem CID124891577
Molecular FormulaC19H29N3O5
Molecular Weight379.46 g/mol
Exact Mass379.21
IUPAC Nametert-butyl (3S)-4-[2-(2-methoxyethoxy)pyridine-4-carbonyl]-3-methylpiperazine-1-carboxylate
SMILESCOCCOc1cc(C(=O)N2CCN(C(=O)OC(C)(C)C)C[C@@H]2C)ccn1
InChIInChI=1S/C19H29N3O5/c1-14-13-21(18(24)27-19(2,3)4)8-9-22(14)17(23)15-6-7-20-16(12-15)26-11-10-25-5/h6-7,12,14H,8-11,13H2,1-5H3/t14-/m0/s1
InChIKeyDIDKHDGWJXCKKO-AWEZNQCLSA-N
XLogP2.19
TPSA81.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-4-[2-(2-methoxyethoxy)pyridine-4-carbonyl]-3-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-4-[2-(2-methoxyethoxy)pyridine-4-carbonyl]-3-methylpiperazine-1-carboxylate (CID 124891577) is tert-butyl (3S)-4-[2-(2-methoxyethoxy)pyridine-4-carbonyl]-3-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-4-[2-(2-methoxyethoxy)pyridine-4-carbonyl]-3-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-4-[2-(2-methoxyethoxy)pyridine-4-carbonyl]-3-methylpiperazine-1-carboxylate is COCCOc1cc(C(=O)N2CCN(C(=O)OC(C)(C)C)C[C@@H]2C)ccn1.
What is the InChIKey of tert-butyl (3S)-4-[2-(2-methoxyethoxy)pyridine-4-carbonyl]-3-methylpiperazine-1-carboxylate?
The InChIKey is DIDKHDGWJXCKKO-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H29N3O5/c1-14-13-21(18(24)27-19(2,3)4)8-9-22(14)17(23)15-6-7-20-16(12-15)26-11-10-25-5/h6-7,12,14H,8-11,13H2,1-5H3/t14-/m0/s1.
What are the key properties of tert-butyl (3S)-4-[2-(2-methoxyethoxy)pyridine-4-carbonyl]-3-methylpiperazine-1-carboxylate?
tert-butyl (3S)-4-[2-(2-methoxyethoxy)pyridine-4-carbonyl]-3-methylpiperazine-1-carboxylate has a molecular weight of 379.46 g/mol, XLogP of 2.19, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-4-[2-(2-methoxyethoxy)pyridine-4-carbonyl]-3-methylpiperazine-1-carboxylate is sourced from PubChem (CID 124891577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).