tert-butyl 3-[1-[[1-(2-hydroxyethyl)cyclopropyl]methylamino]ethyl]piperidine-1-carboxylate

C18H34N2O3 — CID 104956178

IUPACtert-butyl 3-[1-[[1-(2-hydroxyethyl)cyclopropyl]methylamino]ethyl]piperidine-1-carboxylate
SMILESCC(NCC1(CCO)CC1)C1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C18H34N2O3/c1-14(19-13-18(7-8-18)9-11-21)15-6-5-10-20(12-15)16(22)23-17(2,3)4/h14-15,19,21H,5-13H2,1-4H3
InChIKeyJSCJWXQDMZBLKC-UHFFFAOYSA-N
MW326.48 g/mol
LogP2.77
Rot. Bonds6

About tert-butyl 3-[1-[[1-(2-hydroxyethyl)cyclopropyl]methylamino]ethyl]piperidine-1-carboxylate

tert-butyl 3-[1-[[1-(2-hydroxyethyl)cyclopropyl]methylamino]ethyl]piperidine-1-carboxylate (PubChem CID 104956178) has the molecular formula C18H34N2O3 and a molecular weight of 326.48 g/mol. Its IUPAC name is tert-butyl 3-[1-[[1-(2-hydroxyethyl)cyclopropyl]methylamino]ethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[1-[[1-(2-hydroxyethyl)cyclopropyl]methylamino]ethyl]piperidine-1-carboxylate
PubChem CID104956178
Molecular FormulaC18H34N2O3
Molecular Weight326.48 g/mol
Exact Mass326.26
IUPAC Nametert-butyl 3-[1-[[1-(2-hydroxyethyl)cyclopropyl]methylamino]ethyl]piperidine-1-carboxylate
SMILESCC(NCC1(CCO)CC1)C1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C18H34N2O3/c1-14(19-13-18(7-8-18)9-11-21)15-6-5-10-20(12-15)16(22)23-17(2,3)4/h14-15,19,21H,5-13H2,1-4H3
InChIKeyJSCJWXQDMZBLKC-UHFFFAOYSA-N
XLogP2.77
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.48
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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 3-[1-(2-aminoethylamino)ethyl]piperidine-1-carboxylate
CID 63586966
tert-butyl 3-[1-(1,3-dihydroxypropan-2-ylamino)ethyl]piperidine-1-carboxylate
CID 65312713
tert-butyl 3-[1-(2-ethoxyethylamino)ethyl]piperidine-1-carboxylate
CID 63586965
tert-butyl 3-[1-[[(2S)-1-hydroxybutan-2-yl]amino]ethyl]piperidine-1-carboxylate
CID 104980417
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-hydroxy-2-methylbutan-2-yl)amino]ethyl]piperidine-1-carboxylate
CID 103680604
tert-butyl (3R)-3-[(1S)-1-[[(2R)-3,3,3-trifluoro-2-hydroxypropyl]amino]ethyl]piperidine-1-carboxylate
CID 124677669
tert-butyl 3-[1-[(4-hydroxy-3-methylbutan-2-yl)amino]ethyl]piperidine-1-carboxylate
CID 103948438
tert-butyl 3-[1-[(1-methylcyclobutyl)amino]ethyl]piperidine-1-carboxylate
CID 115976168

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[1-[[1-(2-hydroxyethyl)cyclopropyl]methylamino]ethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[1-[[1-(2-hydroxyethyl)cyclopropyl]methylamino]ethyl]piperidine-1-carboxylate (CID 104956178) is tert-butyl 3-[1-[[1-(2-hydroxyethyl)cyclopropyl]methylamino]ethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[1-[[1-(2-hydroxyethyl)cyclopropyl]methylamino]ethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[1-[[1-(2-hydroxyethyl)cyclopropyl]methylamino]ethyl]piperidine-1-carboxylate is CC(NCC1(CCO)CC1)C1CCCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-[1-[[1-(2-hydroxyethyl)cyclopropyl]methylamino]ethyl]piperidine-1-carboxylate?
The InChIKey is JSCJWXQDMZBLKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34N2O3/c1-14(19-13-18(7-8-18)9-11-21)15-6-5-10-20(12-15)16(22)23-17(2,3)4/h14-15,19,21H,5-13H2,1-4H3.
What are the key properties of tert-butyl 3-[1-[[1-(2-hydroxyethyl)cyclopropyl]methylamino]ethyl]piperidine-1-carboxylate?
tert-butyl 3-[1-[[1-(2-hydroxyethyl)cyclopropyl]methylamino]ethyl]piperidine-1-carboxylate has a molecular weight of 326.48 g/mol, XLogP of 2.77, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[1-[[1-(2-hydroxyethyl)cyclopropyl]methylamino]ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 104956178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).