tert-butyl 4-[[(3S)-1-methylsulfonylpiperidin-3-yl]methyl]piperazine-1-carboxylate

C16H31N3O4S — CID 95972827

IUPACtert-butyl 4-[[(3S)-1-methylsulfonylpiperidin-3-yl]methyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C[C@@H]2CCCN(S(C)(=O)=O)C2)CC1
InChIInChI=1S/C16H31N3O4S/c1-16(2,3)23-15(20)18-10-8-17(9-11-18)12-14-6-5-7-19(13-14)24(4,21)22/h14H,5-13H2,1-4H3/t14-/m0/s1
InChIKeyYIHVNVSHFCTUQD-AWEZNQCLSA-N
MW361.51 g/mol
LogP1.21
Rot. Bonds3

About tert-butyl 4-[[(3S)-1-methylsulfonylpiperidin-3-yl]methyl]piperazine-1-carboxylate

tert-butyl 4-[[(3S)-1-methylsulfonylpiperidin-3-yl]methyl]piperazine-1-carboxylate (PubChem CID 95972827) has the molecular formula C16H31N3O4S and a molecular weight of 361.51 g/mol. Its IUPAC name is tert-butyl 4-[[(3S)-1-methylsulfonylpiperidin-3-yl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[(3S)-1-methylsulfonylpiperidin-3-yl]methyl]piperazine-1-carboxylate
PubChem CID95972827
Molecular FormulaC16H31N3O4S
Molecular Weight361.51 g/mol
Exact Mass361.20
IUPAC Nametert-butyl 4-[[(3S)-1-methylsulfonylpiperidin-3-yl]methyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C[C@@H]2CCCN(S(C)(=O)=O)C2)CC1
InChIInChI=1S/C16H31N3O4S/c1-16(2,3)23-15(20)18-10-8-17(9-11-18)12-14-6-5-7-19(13-14)24(4,21)22/h14H,5-13H2,1-4H3/t14-/m0/s1
InChIKeyYIHVNVSHFCTUQD-AWEZNQCLSA-N
XLogP1.21
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.51
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methyl]piperazine-1-carboxylic acid
CID 90816538
tert-butyl 4-[(1-cyclohexylpiperidin-4-yl)methyl]piperazine-1-carboxylate
CID 166459229
bis(tert-butyl 4-(piperidin-3-ylmethyl)piperazine-1-carboxylate);oxalic acid
CID 56773553
1-[(1-methylsulfonylpiperidin-3-yl)methyl]piperidin-4-amine
CID 79605027
1-(2-chloroethyl)-4-[(1-methylsulfonylpiperidin-3-yl)methyl]piperazine
CID 79622215
[1-[(1-methylsulfonylpiperidin-3-yl)methyl]azetidin-3-yl]methanol
CID 79622641
1-[(1-methylsulfonylpiperidin-3-yl)methyl]piperidin-4-amine;hydrochloride
CID 119908997
(3S)-1-[(1-methylsulfonylpiperidin-3-yl)methyl]pyrrolidin-3-ol
CID 113249309
1-[(1-methylsulfonylpiperidin-3-yl)methyl]piperidine-3-carboxylic acid
CID 79612897
tert-butyl 4-[[1-(methoxymethyl)piperidin-4-yl]methyl]piperazine-1-carboxylate
CID 176761030
tert-butyl 4-pyrrolidin-1-ylsulfonylpiperidine-1-carboxylate
CID 59560785
tert-butyl 4-[[4-(cyclohexanecarbonyl)piperazin-1-yl]methyl]piperidine-1-carboxylate
CID 174199243

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[(3S)-1-methylsulfonylpiperidin-3-yl]methyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[(3S)-1-methylsulfonylpiperidin-3-yl]methyl]piperazine-1-carboxylate (CID 95972827) is tert-butyl 4-[[(3S)-1-methylsulfonylpiperidin-3-yl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[(3S)-1-methylsulfonylpiperidin-3-yl]methyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[(3S)-1-methylsulfonylpiperidin-3-yl]methyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C[C@@H]2CCCN(S(C)(=O)=O)C2)CC1.
What is the InChIKey of tert-butyl 4-[[(3S)-1-methylsulfonylpiperidin-3-yl]methyl]piperazine-1-carboxylate?
The InChIKey is YIHVNVSHFCTUQD-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H31N3O4S/c1-16(2,3)23-15(20)18-10-8-17(9-11-18)12-14-6-5-7-19(13-14)24(4,21)22/h14H,5-13H2,1-4H3/t14-/m0/s1.
What are the key properties of tert-butyl 4-[[(3S)-1-methylsulfonylpiperidin-3-yl]methyl]piperazine-1-carboxylate?
tert-butyl 4-[[(3S)-1-methylsulfonylpiperidin-3-yl]methyl]piperazine-1-carboxylate has a molecular weight of 361.51 g/mol, XLogP of 1.21, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[(3S)-1-methylsulfonylpiperidin-3-yl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 95972827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).