tert-butyl (3R)-3-methyl-4-(pyridin-4-ylmethyl)piperazine-1-carboxylate

C16H25N3O2 — CID 97177200

IUPACtert-butyl (3R)-3-methyl-4-(pyridin-4-ylmethyl)piperazine-1-carboxylate
SMILESC[C@@H]1CN(C(=O)OC(C)(C)C)CCN1Cc1ccncc1
InChIInChI=1S/C16H25N3O2/c1-13-11-19(15(20)21-16(2,3)4)10-9-18(13)12-14-5-7-17-8-6-14/h5-8,13H,9-12H2,1-4H3/t13-/m1/s1
InChIKeyYTJNQQTUUHGYPN-CYBMUJFWSA-N
MW291.39 g/mol
LogP2.52
Rot. Bonds2

About tert-butyl (3R)-3-methyl-4-(pyridin-4-ylmethyl)piperazine-1-carboxylate

tert-butyl (3R)-3-methyl-4-(pyridin-4-ylmethyl)piperazine-1-carboxylate (PubChem CID 97177200) has the molecular formula C16H25N3O2 and a molecular weight of 291.39 g/mol. Its IUPAC name is tert-butyl (3R)-3-methyl-4-(pyridin-4-ylmethyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-methyl-4-(pyridin-4-ylmethyl)piperazine-1-carboxylate
PubChem CID97177200
Molecular FormulaC16H25N3O2
Molecular Weight291.39 g/mol
Exact Mass291.19
IUPAC Nametert-butyl (3R)-3-methyl-4-(pyridin-4-ylmethyl)piperazine-1-carboxylate
SMILESC[C@@H]1CN(C(=O)OC(C)(C)C)CCN1Cc1ccncc1
InChIInChI=1S/C16H25N3O2/c1-13-11-19(15(20)21-16(2,3)4)10-9-18(13)12-14-5-7-17-8-6-14/h5-8,13H,9-12H2,1-4H3/t13-/m1/s1
InChIKeyYTJNQQTUUHGYPN-CYBMUJFWSA-N
XLogP2.52
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 3-methyl-4-(pyridin-4-ylmethyl)piperazine-1-carboxylate
CID 71635020
tert-butyl (3R)-4-[(6-chloro-3-pyridinyl)methyl]-3-methylpiperazine-1-carboxylate
CID 86329298
tert-butyl (3S)-4-[(4-bromo-3,5-dimethylphenyl)methyl]-3-methylpiperazine-1-carboxylate
CID 170919256
tert-butyl (3R)-4-benzyl-3-methyl-1,4-diazepane-1-carboxylate
CID 70304372
3-[[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]benzoic acid
CID 45072537
tert-butyl (3S)-4-[(3-bromo-4-chlorophenyl)methyl]-3-methylpiperazine-1-carboxylate
CID 142483084
tert-butyl 4-[(6-chloro-2-methyl-3-pyridinyl)methyl]-3-methylpiperazine-1-carboxylate
CID 168678049
tert-butyl 3-methyl-4-(1,3-thiazol-5-ylmethyl)piperazine-1-carboxylate
CID 71635021
tert-butyl (3R)-4-(isoquinolin-6-ylmethyl)-3-methyl-1,4-diazonane-1-carboxylate
CID 58080876
tert-butyl (3S)-4-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-methylpiperazine-1-carboxylate
CID 86329381
2-[[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]benzoic acid
CID 45072538
tert-butyl 4-[[3-(2-chloropyrimidin-4-yl)-4-methylphenyl]methyl]-3-methylpiperazine-1-carboxylate
CID 87247322

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-methyl-4-(pyridin-4-ylmethyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-methyl-4-(pyridin-4-ylmethyl)piperazine-1-carboxylate (CID 97177200) is tert-butyl (3R)-3-methyl-4-(pyridin-4-ylmethyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-methyl-4-(pyridin-4-ylmethyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-methyl-4-(pyridin-4-ylmethyl)piperazine-1-carboxylate is C[C@@H]1CN(C(=O)OC(C)(C)C)CCN1Cc1ccncc1.
What is the InChIKey of tert-butyl (3R)-3-methyl-4-(pyridin-4-ylmethyl)piperazine-1-carboxylate?
The InChIKey is YTJNQQTUUHGYPN-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H25N3O2/c1-13-11-19(15(20)21-16(2,3)4)10-9-18(13)12-14-5-7-17-8-6-14/h5-8,13H,9-12H2,1-4H3/t13-/m1/s1.
What are the key properties of tert-butyl (3R)-3-methyl-4-(pyridin-4-ylmethyl)piperazine-1-carboxylate?
tert-butyl (3R)-3-methyl-4-(pyridin-4-ylmethyl)piperazine-1-carboxylate has a molecular weight of 291.39 g/mol, XLogP of 2.52, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-methyl-4-(pyridin-4-ylmethyl)piperazine-1-carboxylate is sourced from PubChem (CID 97177200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).