tert-butyl (3S)-3-[(2-methyl-1,3-thiazol-4-yl)methylamino]piperidine-1-carboxylate

C15H25N3O2S — CID 75434857

IUPACtert-butyl (3S)-3-[(2-methyl-1,3-thiazol-4-yl)methylamino]piperidine-1-carboxylate
SMILESCc1nc(CN[C@H]2CCCN(C(=O)OC(C)(C)C)C2)cs1
InChIInChI=1S/C15H25N3O2S/c1-11-17-13(10-21-11)8-16-12-6-5-7-18(9-12)14(19)20-15(2,3)4/h10,12,16H,5-9H2,1-4H3/t12-/m0/s1
InChIKeyKXNWNEULZYDEOR-LBPRGKRZSA-N
MW311.45 g/mol
LogP2.94
Rot. Bonds3

About tert-butyl (3S)-3-[(2-methyl-1,3-thiazol-4-yl)methylamino]piperidine-1-carboxylate

tert-butyl (3S)-3-[(2-methyl-1,3-thiazol-4-yl)methylamino]piperidine-1-carboxylate (PubChem CID 75434857) has the molecular formula C15H25N3O2S and a molecular weight of 311.45 g/mol. Its IUPAC name is tert-butyl (3S)-3-[(2-methyl-1,3-thiazol-4-yl)methylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[(2-methyl-1,3-thiazol-4-yl)methylamino]piperidine-1-carboxylate
PubChem CID75434857
Molecular FormulaC15H25N3O2S
Molecular Weight311.45 g/mol
Exact Mass311.17
IUPAC Nametert-butyl (3S)-3-[(2-methyl-1,3-thiazol-4-yl)methylamino]piperidine-1-carboxylate
SMILESCc1nc(CN[C@H]2CCCN(C(=O)OC(C)(C)C)C2)cs1
InChIInChI=1S/C15H25N3O2S/c1-11-17-13(10-21-11)8-16-12-6-5-7-18(9-12)14(19)20-15(2,3)4/h10,12,16H,5-9H2,1-4H3/t12-/m0/s1
InChIKeyKXNWNEULZYDEOR-LBPRGKRZSA-N
XLogP2.94
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.45
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[(2-methyl-1,3-thiazol-4-yl)methylamino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[(2-methyl-1,3-thiazol-4-yl)methylamino]piperidine-1-carboxylate (CID 75434857) is tert-butyl (3S)-3-[(2-methyl-1,3-thiazol-4-yl)methylamino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[(2-methyl-1,3-thiazol-4-yl)methylamino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[(2-methyl-1,3-thiazol-4-yl)methylamino]piperidine-1-carboxylate is Cc1nc(CN[C@H]2CCCN(C(=O)OC(C)(C)C)C2)cs1.
What is the InChIKey of tert-butyl (3S)-3-[(2-methyl-1,3-thiazol-4-yl)methylamino]piperidine-1-carboxylate?
The InChIKey is KXNWNEULZYDEOR-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H25N3O2S/c1-11-17-13(10-21-11)8-16-12-6-5-7-18(9-12)14(19)20-15(2,3)4/h10,12,16H,5-9H2,1-4H3/t12-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[(2-methyl-1,3-thiazol-4-yl)methylamino]piperidine-1-carboxylate?
tert-butyl (3S)-3-[(2-methyl-1,3-thiazol-4-yl)methylamino]piperidine-1-carboxylate has a molecular weight of 311.45 g/mol, XLogP of 2.94, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[(2-methyl-1,3-thiazol-4-yl)methylamino]piperidine-1-carboxylate is sourced from PubChem (CID 75434857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).