tert-butyl (2S)-4-(3,5-dimethyl-2-pyridinyl)-2-(methoxymethyl)piperazine-1-carboxylate

C18H29N3O3 — CID 134494661

IUPACtert-butyl (2S)-4-(3,5-dimethyl-2-pyridinyl)-2-(methoxymethyl)piperazine-1-carboxylate
SMILESCOC[C@@H]1CN(c2ncc(C)cc2C)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C18H29N3O3/c1-13-9-14(2)16(19-10-13)20-7-8-21(15(11-20)12-23-6)17(22)24-18(3,4)5/h9-10,15H,7-8,11-12H2,1-6H3/t15-/m0/s1
InChIKeySGHPGKVWJJMUQR-HNNXBMFYSA-N
MW335.45 g/mol
LogP2.77
Rot. Bonds3

About tert-butyl (2S)-4-(3,5-dimethyl-2-pyridinyl)-2-(methoxymethyl)piperazine-1-carboxylate

tert-butyl (2S)-4-(3,5-dimethyl-2-pyridinyl)-2-(methoxymethyl)piperazine-1-carboxylate (PubChem CID 134494661) has the molecular formula C18H29N3O3 and a molecular weight of 335.45 g/mol. Its IUPAC name is tert-butyl (2S)-4-(3,5-dimethyl-2-pyridinyl)-2-(methoxymethyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-4-(3,5-dimethyl-2-pyridinyl)-2-(methoxymethyl)piperazine-1-carboxylate
PubChem CID134494661
Molecular FormulaC18H29N3O3
Molecular Weight335.45 g/mol
Exact Mass335.22
IUPAC Nametert-butyl (2S)-4-(3,5-dimethyl-2-pyridinyl)-2-(methoxymethyl)piperazine-1-carboxylate
SMILESCOC[C@@H]1CN(c2ncc(C)cc2C)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C18H29N3O3/c1-13-9-14(2)16(19-10-13)20-7-8-21(15(11-20)12-23-6)17(22)24-18(3,4)5/h9-10,15H,7-8,11-12H2,1-6H3/t15-/m0/s1
InChIKeySGHPGKVWJJMUQR-HNNXBMFYSA-N
XLogP2.77
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl (2S)-4-(3,5-dimethyl-2-pyridinyl)-2-(methoxymethyl)piperazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-4-(3,5-dimethyl-2-pyridinyl)piperazine-1,2-dicarboxylic acid
CID 134494744
tert-butyl (2R)-4-(2-formyl-4-nitrophenyl)-2-(methoxymethyl)piperazine-1-carboxylate
CID 118164561
tert-butyl 4-(5-bromo-3-methyl-2-pyridinyl)piperazine-1-carboxylate
CID 46739269
tert-butyl (2S)-2-(methoxymethyl)pyrrolidine-1-carboxylate;ethane
CID 142306510
tert-butyl (3S)-3-[(5-methyl-2-pyridinyl)oxymethyl]piperidine-1-carboxylate
CID 86317858
tert-butyl 4-(hydroxymethyl)-2-(methoxymethyl)piperidine-1-carboxylate
CID 172691809
tert-butyl 4-(4-aminophenyl)-2-(hydroxymethyl)piperazine-1-carboxylate
CID 118164545
tert-butyl (2S)-2-[[(5-methyl-2-pyridinyl)amino]methyl]pyrrolidine-1-carboxylate
CID 97176737
tert-butyl (2R)-4-[(3R)-8-fluoro-2'-methylsulfinylspiro[2,4-dihydro-1H-naphthalene-3,7'-6,8-dihydro-5H-quinazoline]-4'-yl]-2-(methoxymethyl)piperazine-1-carboxylate
CID 155336439
tert-butyl 4-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]-2-methylpiperazine-1-carboxylate
CID 73016609
tert-butyl 4-(3-bromo-4-methoxyphenyl)-2-(hydroxymethyl)piperazine-1-carboxylate
CID 171062856
tert-butyl (2S)-4-(6-amino-5-methyl-3-pyridinyl)-2-methylpiperazine-1-carboxylate
CID 168888213

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-4-(3,5-dimethyl-2-pyridinyl)-2-(methoxymethyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-4-(3,5-dimethyl-2-pyridinyl)-2-(methoxymethyl)piperazine-1-carboxylate (CID 134494661) is tert-butyl (2S)-4-(3,5-dimethyl-2-pyridinyl)-2-(methoxymethyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-4-(3,5-dimethyl-2-pyridinyl)-2-(methoxymethyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-4-(3,5-dimethyl-2-pyridinyl)-2-(methoxymethyl)piperazine-1-carboxylate is COC[C@@H]1CN(c2ncc(C)cc2C)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-4-(3,5-dimethyl-2-pyridinyl)-2-(methoxymethyl)piperazine-1-carboxylate?
The InChIKey is SGHPGKVWJJMUQR-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H29N3O3/c1-13-9-14(2)16(19-10-13)20-7-8-21(15(11-20)12-23-6)17(22)24-18(3,4)5/h9-10,15H,7-8,11-12H2,1-6H3/t15-/m0/s1.
What are the key properties of tert-butyl (2S)-4-(3,5-dimethyl-2-pyridinyl)-2-(methoxymethyl)piperazine-1-carboxylate?
tert-butyl (2S)-4-(3,5-dimethyl-2-pyridinyl)-2-(methoxymethyl)piperazine-1-carboxylate has a molecular weight of 335.45 g/mol, XLogP of 2.77, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-4-(3,5-dimethyl-2-pyridinyl)-2-(methoxymethyl)piperazine-1-carboxylate is sourced from PubChem (CID 134494661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).