tert-butyl (3R)-3-[[(R)-(5-methyl-2-pyridinyl)sulfinyl]methyl]piperidine-1-carboxylate

C17H26N2O3S — CID 97176473

IUPACtert-butyl (3R)-3-[[(R)-(5-methyl-2-pyridinyl)sulfinyl]methyl]piperidine-1-carboxylate
SMILESCc1ccc([S@](=O)C[C@@H]2CCCN(C(=O)OC(C)(C)C)C2)nc1
InChIInChI=1S/C17H26N2O3S/c1-13-7-8-15(18-10-13)23(21)12-14-6-5-9-19(11-14)16(20)22-17(2,3)4/h7-8,10,14H,5-6,9,11-12H2,1-4H3/t14-,23-/m1/s1
InChIKeyAMKLBTYEQNPNDT-QKFKETGDSA-N
MW338.47 g/mol
LogP3.14
Rot. Bonds3

About tert-butyl (3R)-3-[[(R)-(5-methyl-2-pyridinyl)sulfinyl]methyl]piperidine-1-carboxylate

tert-butyl (3R)-3-[[(R)-(5-methyl-2-pyridinyl)sulfinyl]methyl]piperidine-1-carboxylate (PubChem CID 97176473) has the molecular formula C17H26N2O3S and a molecular weight of 338.47 g/mol. Its IUPAC name is tert-butyl (3R)-3-[[(R)-(5-methyl-2-pyridinyl)sulfinyl]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[[(R)-(5-methyl-2-pyridinyl)sulfinyl]methyl]piperidine-1-carboxylate
PubChem CID97176473
Molecular FormulaC17H26N2O3S
Molecular Weight338.47 g/mol
Exact Mass338.17
IUPAC Nametert-butyl (3R)-3-[[(R)-(5-methyl-2-pyridinyl)sulfinyl]methyl]piperidine-1-carboxylate
SMILESCc1ccc([S@](=O)C[C@@H]2CCCN(C(=O)OC(C)(C)C)C2)nc1
InChIInChI=1S/C17H26N2O3S/c1-13-7-8-15(18-10-13)23(21)12-14-6-5-9-19(11-14)16(20)22-17(2,3)4/h7-8,10,14H,5-6,9,11-12H2,1-4H3/t14-,23-/m1/s1
InChIKeyAMKLBTYEQNPNDT-QKFKETGDSA-N
XLogP3.14
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.47
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl (3R)-3-[[(R)-(5-methyl-2-pyridinyl)sulfinyl]methyl]piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl (3S)-3-[[(R)-(5-nitro-2-pyridinyl)sulfinyl]methyl]piperidine-1-carboxylate
CID 97172558
tert-butyl 3-(pyrazin-2-ylsulfinylmethyl)piperidine-1-carboxylate
CID 71631285
tert-butyl (3S)-3-[(S)-(5-methyl-2-pyridinyl)sulfinyl]piperidine-1-carboxylate
CID 97176464
tert-butyl (3S)-3-[(5-methyl-2-pyridinyl)oxymethyl]piperidine-1-carboxylate
CID 86317858
tert-butyl (3R)-3-[[(R)-pyridin-4-ylsulfinyl]methyl]piperidine-1-carboxylate
CID 97172579
tert-butyl (3S)-3-[[(R)-(4,6-dimethylpyrimidin-2-yl)sulfinyl]methyl]piperidine-1-carboxylate
CID 97176263
tert-butyl (3S)-3-[[(R)-pyridin-4-ylsulfinyl]methyl]piperidine-1-carboxylate
CID 97172578
tert-butyl (3R)-3-[2-[(5-methyl-2-pyridinyl)oxy]ethyl]piperidine-1-carboxylate
CID 97176758
tert-butyl (3S)-3-[[(R)-(4-cyano-2-pyridinyl)sulfinyl]methyl]piperidine-1-carboxylate
CID 97172550
tert-butyl 3-(sulfinamoylmethyl)piperidine-1-carboxylate
CID 165459517
tert-butyl 3-(chlorosulfinylmethyl)piperidine-1-carboxylate
CID 165452616
tert-butyl (3R)-3-[(5-methyl-2-pyridinyl)sulfonyl]piperidine-1-carboxylate
CID 97176448

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[[(R)-(5-methyl-2-pyridinyl)sulfinyl]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[[(R)-(5-methyl-2-pyridinyl)sulfinyl]methyl]piperidine-1-carboxylate (CID 97176473) is tert-butyl (3R)-3-[[(R)-(5-methyl-2-pyridinyl)sulfinyl]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[[(R)-(5-methyl-2-pyridinyl)sulfinyl]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[[(R)-(5-methyl-2-pyridinyl)sulfinyl]methyl]piperidine-1-carboxylate is Cc1ccc([S@](=O)C[C@@H]2CCCN(C(=O)OC(C)(C)C)C2)nc1.
What is the InChIKey of tert-butyl (3R)-3-[[(R)-(5-methyl-2-pyridinyl)sulfinyl]methyl]piperidine-1-carboxylate?
The InChIKey is AMKLBTYEQNPNDT-QKFKETGDSA-N. The full InChI is InChI=1S/C17H26N2O3S/c1-13-7-8-15(18-10-13)23(21)12-14-6-5-9-19(11-14)16(20)22-17(2,3)4/h7-8,10,14H,5-6,9,11-12H2,1-4H3/t14-,23-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[[(R)-(5-methyl-2-pyridinyl)sulfinyl]methyl]piperidine-1-carboxylate?
tert-butyl (3R)-3-[[(R)-(5-methyl-2-pyridinyl)sulfinyl]methyl]piperidine-1-carboxylate has a molecular weight of 338.47 g/mol, XLogP of 3.14, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[[(R)-(5-methyl-2-pyridinyl)sulfinyl]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 97176473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).