tert-butyl 4-[(3-cyclopropyl-1-methylpyrazol-5-yl)sulfanylmethyl]piperidine-1-carboxylate

C18H29N3O2S — CID 122430494

IUPACtert-butyl 4-[(3-cyclopropyl-1-methylpyrazol-5-yl)sulfanylmethyl]piperidine-1-carboxylate
SMILESCn1nc(C2CC2)cc1SCC1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C18H29N3O2S/c1-18(2,3)23-17(22)21-9-7-13(8-10-21)12-24-16-11-15(14-5-6-14)19-20(16)4/h11,13-14H,5-10,12H2,1-4H3
InChIKeyVKMCBNUAKCDGHN-UHFFFAOYSA-N
MW351.52 g/mol
LogP4.04
Rot. Bonds4

About tert-butyl 4-[(3-cyclopropyl-1-methylpyrazol-5-yl)sulfanylmethyl]piperidine-1-carboxylate

tert-butyl 4-[(3-cyclopropyl-1-methylpyrazol-5-yl)sulfanylmethyl]piperidine-1-carboxylate (PubChem CID 122430494) has the molecular formula C18H29N3O2S and a molecular weight of 351.52 g/mol. Its IUPAC name is tert-butyl 4-[(3-cyclopropyl-1-methylpyrazol-5-yl)sulfanylmethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(3-cyclopropyl-1-methylpyrazol-5-yl)sulfanylmethyl]piperidine-1-carboxylate
PubChem CID122430494
Molecular FormulaC18H29N3O2S
Molecular Weight351.52 g/mol
Exact Mass351.20
IUPAC Nametert-butyl 4-[(3-cyclopropyl-1-methylpyrazol-5-yl)sulfanylmethyl]piperidine-1-carboxylate
SMILESCn1nc(C2CC2)cc1SCC1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C18H29N3O2S/c1-18(2,3)23-17(22)21-9-7-13(8-10-21)12-24-16-11-15(14-5-6-14)19-20(16)4/h11,13-14H,5-10,12H2,1-4H3
InChIKeyVKMCBNUAKCDGHN-UHFFFAOYSA-N
XLogP4.04
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.52
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(3-cyclopropyl-1-methylpyrazol-5-yl)sulfanylmethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(3-cyclopropyl-1-methylpyrazol-5-yl)sulfanylmethyl]piperidine-1-carboxylate (CID 122430494) is tert-butyl 4-[(3-cyclopropyl-1-methylpyrazol-5-yl)sulfanylmethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(3-cyclopropyl-1-methylpyrazol-5-yl)sulfanylmethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(3-cyclopropyl-1-methylpyrazol-5-yl)sulfanylmethyl]piperidine-1-carboxylate is Cn1nc(C2CC2)cc1SCC1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[(3-cyclopropyl-1-methylpyrazol-5-yl)sulfanylmethyl]piperidine-1-carboxylate?
The InChIKey is VKMCBNUAKCDGHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O2S/c1-18(2,3)23-17(22)21-9-7-13(8-10-21)12-24-16-11-15(14-5-6-14)19-20(16)4/h11,13-14H,5-10,12H2,1-4H3.
What are the key properties of tert-butyl 4-[(3-cyclopropyl-1-methylpyrazol-5-yl)sulfanylmethyl]piperidine-1-carboxylate?
tert-butyl 4-[(3-cyclopropyl-1-methylpyrazol-5-yl)sulfanylmethyl]piperidine-1-carboxylate has a molecular weight of 351.52 g/mol, XLogP of 4.04, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(3-cyclopropyl-1-methylpyrazol-5-yl)sulfanylmethyl]piperidine-1-carboxylate is sourced from PubChem (CID 122430494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).