tert-butyl 4-[cyclopropyl-(sulfanylamino)methyl]piperidine-1-carboxylate;2-methylpropane

C18H36N2O2S — CID 142509298

IUPACtert-butyl 4-[cyclopropyl-(sulfanylamino)methyl]piperidine-1-carboxylate;2-methylpropane
SMILESCC(C)(C)OC(=O)N1CCC(C(NS)C2CC2)CC1.CC(C)C
InChIInChI=1S/C14H26N2O2S.C4H10/c1-14(2,3)18-13(17)16-8-6-11(7-9-16)12(15-19)10-4-5-10;1-4(2)3/h10-12,15,19H,4-9H2,1-3H3;4H,1-3H3
InChIKeyCNEIGEISBKNGTB-UHFFFAOYSA-N
MW344.57 g/mol
LogP4.51
Rot. Bonds3

About tert-butyl 4-[cyclopropyl-(sulfanylamino)methyl]piperidine-1-carboxylate;2-methylpropane

tert-butyl 4-[cyclopropyl-(sulfanylamino)methyl]piperidine-1-carboxylate;2-methylpropane (PubChem CID 142509298) has the molecular formula C18H36N2O2S and a molecular weight of 344.57 g/mol. Its IUPAC name is tert-butyl 4-[cyclopropyl-(sulfanylamino)methyl]piperidine-1-carboxylate;2-methylpropane.

Molecular Properties

Compound Nametert-butyl 4-[cyclopropyl-(sulfanylamino)methyl]piperidine-1-carboxylate;2-methylpropane
PubChem CID142509298
Molecular FormulaC18H36N2O2S
Molecular Weight344.57 g/mol
Exact Mass344.25
IUPAC Nametert-butyl 4-[cyclopropyl-(sulfanylamino)methyl]piperidine-1-carboxylate;2-methylpropane
SMILESCC(C)(C)OC(=O)N1CCC(C(NS)C2CC2)CC1.CC(C)C
InChIInChI=1S/C14H26N2O2S.C4H10/c1-14(2,3)18-13(17)16-8-6-11(7-9-16)12(15-19)10-4-5-10;1-4(2)3/h10-12,15,19H,4-9H2,1-3H3;4H,1-3H3
InChIKeyCNEIGEISBKNGTB-UHFFFAOYSA-N
XLogP4.51
TPSA41.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.57
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[cyclopropyl-(sulfanylamino)methyl]piperidine-1-carboxylate
CID 142509299
tert-butyl 4-propan-2-ylpiperidine-1-carboxylate
CID 22899309
tert-butyl 4-[(1S)-1-sulfanylethyl]piperidine-1-carboxylate
CID 97176087
tert-butyl 4-[(1S)-1-iodoethyl]piperidine-1-carboxylate
CID 97175280
tert-butyl 4-[(2R)-1-methoxy-1-oxopropan-2-yl]piperidine-1-carboxylate
CID 124583758
tert-butyl 4-[(2S)-1-methoxy-1-oxopropan-2-yl]piperidine-1-carboxylate
CID 124583757
tert-butyl 4-(1-cyclopropylethylamino)piperidine-1-carboxylate
CID 43652193
tert-butyl 4-[1-hydroxy-2-(propan-2-ylamino)ethyl]piperidine-1-carboxylate
CID 129073944
tert-butyl 4-[(2R)-2-hydroxypropyl]piperidine-1-carboxylate
CID 70116186
tert-butyl 4-(1-methoxyethyl)piperidine-1-carboxylate;propane
CID 155573661
tert-butyl (3S)-3-propan-2-ylpyrrolidine-1-carboxylate
CID 139452592
tert-butyl 4-[(1R,2S)-2-amino-1-hydroxybutyl]piperidine-1-carboxylate
CID 86336778

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[cyclopropyl-(sulfanylamino)methyl]piperidine-1-carboxylate;2-methylpropane?
The IUPAC name of tert-butyl 4-[cyclopropyl-(sulfanylamino)methyl]piperidine-1-carboxylate;2-methylpropane (CID 142509298) is tert-butyl 4-[cyclopropyl-(sulfanylamino)methyl]piperidine-1-carboxylate;2-methylpropane.
What is the SMILES notation for tert-butyl 4-[cyclopropyl-(sulfanylamino)methyl]piperidine-1-carboxylate;2-methylpropane?
The canonical SMILES for tert-butyl 4-[cyclopropyl-(sulfanylamino)methyl]piperidine-1-carboxylate;2-methylpropane is CC(C)(C)OC(=O)N1CCC(C(NS)C2CC2)CC1.CC(C)C.
What is the InChIKey of tert-butyl 4-[cyclopropyl-(sulfanylamino)methyl]piperidine-1-carboxylate;2-methylpropane?
The InChIKey is CNEIGEISBKNGTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2O2S.C4H10/c1-14(2,3)18-13(17)16-8-6-11(7-9-16)12(15-19)10-4-5-10;1-4(2)3/h10-12,15,19H,4-9H2,1-3H3;4H,1-3H3.
What are the key properties of tert-butyl 4-[cyclopropyl-(sulfanylamino)methyl]piperidine-1-carboxylate;2-methylpropane?
tert-butyl 4-[cyclopropyl-(sulfanylamino)methyl]piperidine-1-carboxylate;2-methylpropane has a molecular weight of 344.57 g/mol, XLogP of 4.51, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[cyclopropyl-(sulfanylamino)methyl]piperidine-1-carboxylate;2-methylpropane is sourced from PubChem (CID 142509298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).