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

C16H24N2O3S — CID 97176464

IUPACtert-butyl (3S)-3-[(S)-(5-methyl-2-pyridinyl)sulfinyl]piperidine-1-carboxylate
SMILESCc1ccc([S@@](=O)[C@H]2CCCN(C(=O)OC(C)(C)C)C2)nc1
InChIInChI=1S/C16H24N2O3S/c1-12-7-8-14(17-10-12)22(20)13-6-5-9-18(11-13)15(19)21-16(2,3)4/h7-8,10,13H,5-6,9,11H2,1-4H3/t13-,22-/m0/s1
InChIKeyGRTIHEXKOHWASJ-XMHCIUCPSA-N
MW324.45 g/mol
LogP2.90
Rot. Bonds2

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

tert-butyl (3S)-3-[(S)-(5-methyl-2-pyridinyl)sulfinyl]piperidine-1-carboxylate (PubChem CID 97176464) has the molecular formula C16H24N2O3S and a molecular weight of 324.45 g/mol. Its IUPAC name is tert-butyl (3S)-3-[(S)-(5-methyl-2-pyridinyl)sulfinyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[(S)-(5-methyl-2-pyridinyl)sulfinyl]piperidine-1-carboxylate
PubChem CID97176464
Molecular FormulaC16H24N2O3S
Molecular Weight324.45 g/mol
Exact Mass324.15
IUPAC Nametert-butyl (3S)-3-[(S)-(5-methyl-2-pyridinyl)sulfinyl]piperidine-1-carboxylate
SMILESCc1ccc([S@@](=O)[C@H]2CCCN(C(=O)OC(C)(C)C)C2)nc1
InChIInChI=1S/C16H24N2O3S/c1-12-7-8-14(17-10-12)22(20)13-6-5-9-18(11-13)15(19)21-16(2,3)4/h7-8,10,13H,5-6,9,11H2,1-4H3/t13-,22-/m0/s1
InChIKeyGRTIHEXKOHWASJ-XMHCIUCPSA-N
XLogP2.90
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.45
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (3R)-3-[[(R)-(5-methyl-2-pyridinyl)sulfinyl]methyl]piperidine-1-carboxylate
CID 97176473
tert-butyl (3R)-3-[(S)-(6-chloropyridazin-3-yl)sulfinyl]piperidine-1-carboxylate
CID 97171907
tert-butyl (3R)-3-[(R)-(5-fluoropyrimidin-2-yl)sulfinyl]piperidine-1-carboxylate
CID 97171941
tert-butyl 3-[(5-methyl-2-pyridinyl)sulfanyl]piperidine-1-carboxylate
CID 66570313
tert-butyl (3S)-3-[(5-methyl-2-pyridinyl)oxy]piperidine-1-carboxylate
CID 71634726
tert-butyl (3S)-3-[(5-methyl-2-pyridinyl)oxymethyl]piperidine-1-carboxylate
CID 86317858
tert-butyl (3R)-3-[(5-methyl-2-pyridinyl)sulfonyl]piperidine-1-carboxylate
CID 97176448
tert-butyl (3S)-3-[(R)-(2-chloropyrimidin-4-yl)sulfinyl]pyrrolidine-1-carboxylate
CID 97170968
tert-butyl (3S)-3-(2-chloropyrimidin-4-yl)sulfinylpyrrolidine-1-carboxylate
CID 71629397
tert-butyl (3S)-3-[(S)-(3-nitro-2-pyridinyl)sulfinyl]piperidine-1-carboxylate
CID 97171882
tert-butyl 3-(6-nitroquinoxalin-2-yl)sulfinylpiperidine-1-carboxylate
CID 71630969
tert-butyl (3R)-3-[(R)-(6-chloropyridazin-3-yl)sulfinyl]pyrrolidine-1-carboxylate
CID 97171022

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[(S)-(5-methyl-2-pyridinyl)sulfinyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[(S)-(5-methyl-2-pyridinyl)sulfinyl]piperidine-1-carboxylate (CID 97176464) is tert-butyl (3S)-3-[(S)-(5-methyl-2-pyridinyl)sulfinyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[(S)-(5-methyl-2-pyridinyl)sulfinyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[(S)-(5-methyl-2-pyridinyl)sulfinyl]piperidine-1-carboxylate is Cc1ccc([S@@](=O)[C@H]2CCCN(C(=O)OC(C)(C)C)C2)nc1.
What is the InChIKey of tert-butyl (3S)-3-[(S)-(5-methyl-2-pyridinyl)sulfinyl]piperidine-1-carboxylate?
The InChIKey is GRTIHEXKOHWASJ-XMHCIUCPSA-N. The full InChI is InChI=1S/C16H24N2O3S/c1-12-7-8-14(17-10-12)22(20)13-6-5-9-18(11-13)15(19)21-16(2,3)4/h7-8,10,13H,5-6,9,11H2,1-4H3/t13-,22-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[(S)-(5-methyl-2-pyridinyl)sulfinyl]piperidine-1-carboxylate?
tert-butyl (3S)-3-[(S)-(5-methyl-2-pyridinyl)sulfinyl]piperidine-1-carboxylate has a molecular weight of 324.45 g/mol, XLogP of 2.90, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[(S)-(5-methyl-2-pyridinyl)sulfinyl]piperidine-1-carboxylate is sourced from PubChem (CID 97176464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).