tert-butyl (3R)-3-[(1R)-1-[3-(ethylsulfonylamino)propylamino]ethyl]piperidine-1-carboxylate

C17H35N3O4S — CID 97341177

IUPACtert-butyl (3R)-3-[(1R)-1-[3-(ethylsulfonylamino)propylamino]ethyl]piperidine-1-carboxylate
SMILESCCS(=O)(=O)NCCCN[C@H](C)[C@@H]1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C17H35N3O4S/c1-6-25(22,23)19-11-8-10-18-14(2)15-9-7-12-20(13-15)16(21)24-17(3,4)5/h14-15,18-19H,6-13H2,1-5H3/t14-,15-/m1/s1
InChIKeyXCPNLNDMXIOYGG-HUUCEWRRSA-N
MW377.55 g/mol
LogP1.94
Rot. Bonds8

About tert-butyl (3R)-3-[(1R)-1-[3-(ethylsulfonylamino)propylamino]ethyl]piperidine-1-carboxylate

tert-butyl (3R)-3-[(1R)-1-[3-(ethylsulfonylamino)propylamino]ethyl]piperidine-1-carboxylate (PubChem CID 97341177) has the molecular formula C17H35N3O4S and a molecular weight of 377.55 g/mol. Its IUPAC name is tert-butyl (3R)-3-[(1R)-1-[3-(ethylsulfonylamino)propylamino]ethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[(1R)-1-[3-(ethylsulfonylamino)propylamino]ethyl]piperidine-1-carboxylate
PubChem CID97341177
Molecular FormulaC17H35N3O4S
Molecular Weight377.55 g/mol
Exact Mass377.23
IUPAC Nametert-butyl (3R)-3-[(1R)-1-[3-(ethylsulfonylamino)propylamino]ethyl]piperidine-1-carboxylate
SMILESCCS(=O)(=O)NCCCN[C@H](C)[C@@H]1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C17H35N3O4S/c1-6-25(22,23)19-11-8-10-18-14(2)15-9-7-12-20(13-15)16(21)24-17(3,4)5/h14-15,18-19H,6-13H2,1-5H3/t14-,15-/m1/s1
InChIKeyXCPNLNDMXIOYGG-HUUCEWRRSA-N
XLogP1.94
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.55
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-[1-(3-methoxypropylamino)ethyl]piperidine-1-carboxylate
CID 63585875
tert-butyl 3-[1-(2-aminoethylamino)ethyl]piperidine-1-carboxylate
CID 63586966
tert-butyl 3-[1-(3-methylsulfinylpropylamino)ethyl]piperidine-1-carboxylate
CID 103948359
tert-butyl 3-[1-(2-ethoxyethylamino)ethyl]piperidine-1-carboxylate
CID 63586965
tert-butyl 3-[1-(2,2-dimethylbutylamino)ethyl]piperidine-1-carboxylate
CID 103460936
2-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]ethylamino]acetic acid
CID 63586245
tert-butyl (3R)-3-[(1S)-1-[[(2R)-3,3,3-trifluoro-2-hydroxypropyl]amino]ethyl]piperidine-1-carboxylate
CID 124677669
tert-butyl 3-[1-(methanesulfonamido)ethyl]piperidine-1-carboxylate
CID 142582802
tert-butyl 3-[1-(propan-2-ylamino)ethyl]piperidine-1-carboxylate
CID 55212997
tert-butyl 3-[1-(ethoxyamino)ethyl]piperidine-1-carboxylate
CID 82709755
tert-butyl 3-[1-[[1-(2-hydroxyethyl)cyclopropyl]methylamino]ethyl]piperidine-1-carboxylate
CID 104956178
tert-butyl 3-[1-(1,3-dihydroxypropan-2-ylamino)ethyl]piperidine-1-carboxylate
CID 65312713

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[(1R)-1-[3-(ethylsulfonylamino)propylamino]ethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[(1R)-1-[3-(ethylsulfonylamino)propylamino]ethyl]piperidine-1-carboxylate (CID 97341177) is tert-butyl (3R)-3-[(1R)-1-[3-(ethylsulfonylamino)propylamino]ethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[(1R)-1-[3-(ethylsulfonylamino)propylamino]ethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[(1R)-1-[3-(ethylsulfonylamino)propylamino]ethyl]piperidine-1-carboxylate is CCS(=O)(=O)NCCCN[C@H](C)[C@@H]1CCCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (3R)-3-[(1R)-1-[3-(ethylsulfonylamino)propylamino]ethyl]piperidine-1-carboxylate?
The InChIKey is XCPNLNDMXIOYGG-HUUCEWRRSA-N. The full InChI is InChI=1S/C17H35N3O4S/c1-6-25(22,23)19-11-8-10-18-14(2)15-9-7-12-20(13-15)16(21)24-17(3,4)5/h14-15,18-19H,6-13H2,1-5H3/t14-,15-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[(1R)-1-[3-(ethylsulfonylamino)propylamino]ethyl]piperidine-1-carboxylate?
tert-butyl (3R)-3-[(1R)-1-[3-(ethylsulfonylamino)propylamino]ethyl]piperidine-1-carboxylate has a molecular weight of 377.55 g/mol, XLogP of 1.94, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[(1R)-1-[3-(ethylsulfonylamino)propylamino]ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 97341177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).