tert-butyl 4-[(1S)-1-(1H-pyrrol-2-yl)ethoxy]piperidine-1-carboxylate

C16H26N2O3 — CID 97175827

IUPACtert-butyl 4-[(1S)-1-(1H-pyrrol-2-yl)ethoxy]piperidine-1-carboxylate
SMILESC[C@H](OC1CCN(C(=O)OC(C)(C)C)CC1)c1ccc[nH]1
InChIInChI=1S/C16H26N2O3/c1-12(14-6-5-9-17-14)20-13-7-10-18(11-8-13)15(19)21-16(2,3)4/h5-6,9,12-13,17H,7-8,10-11H2,1-4H3/t12-/m0/s1
InChIKeyQEOFIBHFINGVSY-LBPRGKRZSA-N
MW294.39 g/mol
LogP3.49
Rot. Bonds3

About tert-butyl 4-[(1S)-1-(1H-pyrrol-2-yl)ethoxy]piperidine-1-carboxylate

tert-butyl 4-[(1S)-1-(1H-pyrrol-2-yl)ethoxy]piperidine-1-carboxylate (PubChem CID 97175827) has the molecular formula C16H26N2O3 and a molecular weight of 294.39 g/mol. Its IUPAC name is tert-butyl 4-[(1S)-1-(1H-pyrrol-2-yl)ethoxy]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(1S)-1-(1H-pyrrol-2-yl)ethoxy]piperidine-1-carboxylate
PubChem CID97175827
Molecular FormulaC16H26N2O3
Molecular Weight294.39 g/mol
Exact Mass294.19
IUPAC Nametert-butyl 4-[(1S)-1-(1H-pyrrol-2-yl)ethoxy]piperidine-1-carboxylate
SMILESC[C@H](OC1CCN(C(=O)OC(C)(C)C)CC1)c1ccc[nH]1
InChIInChI=1S/C16H26N2O3/c1-12(14-6-5-9-17-14)20-13-7-10-18(11-8-13)15(19)21-16(2,3)4/h5-6,9,12-13,17H,7-8,10-11H2,1-4H3/t12-/m0/s1
InChIKeyQEOFIBHFINGVSY-LBPRGKRZSA-N
XLogP3.49
TPSA54.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.39
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 3-[1-(1H-pyrrol-2-yl)ethoxy]pyrrolidine-1-carboxylate
CID 71633658
tert-butyl 4-[2-[(1R)-1-(1H-pyrrol-2-yl)ethoxy]ethyl]piperidine-1-carboxylate
CID 97175994
tert-butyl (3S)-3-[1-(1H-pyrrol-2-yl)ethylamino]pyrrolidine-1-carboxylate
CID 71633333
tert-butyl 4-[(1R)-1-(1H-pyrrol-2-yl)ethyl]piperazine-1-carboxylate
CID 97175641
tert-butyl (3R)-3-methyl-4-[(1R)-1-(1H-pyrrol-2-yl)ethyl]piperazine-1-carboxylate
CID 129460354
tert-butyl (3S)-3-[[[(1S)-1-(1H-pyrrol-2-yl)ethyl]amino]methyl]pyrrolidine-1-carboxylate
CID 97175743
tert-butyl 3-[2-[1-(1H-pyrrol-2-yl)ethoxy]ethyl]piperidine-1-carboxylate
CID 71633705
tert-butyl 4-[(1S)-1-pyrazin-2-ylethoxy]piperidine-1-carboxylate
CID 97175835
tert-butyl (3S)-3-[[(1R)-1-(1H-pyrrol-2-yl)ethyl]amino]piperidine-1-carboxylate
CID 97175470
(2S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1-[(1R)-1-(1H-pyrrol-2-yl)ethyl]piperazine-2-carboxylic acid
CID 129460484
tert-butyl 4-[(2S)-1-methoxy-1-oxopropan-2-yl]oxypiperidine-1-carboxylate
CID 146599014
tert-butyl 4-[2-(2-oxo-1H-pyridin-3-yl)ethyl]piperidine-1-carboxylate
CID 19380941

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(1S)-1-(1H-pyrrol-2-yl)ethoxy]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(1S)-1-(1H-pyrrol-2-yl)ethoxy]piperidine-1-carboxylate (CID 97175827) is tert-butyl 4-[(1S)-1-(1H-pyrrol-2-yl)ethoxy]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(1S)-1-(1H-pyrrol-2-yl)ethoxy]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(1S)-1-(1H-pyrrol-2-yl)ethoxy]piperidine-1-carboxylate is C[C@H](OC1CCN(C(=O)OC(C)(C)C)CC1)c1ccc[nH]1.
What is the InChIKey of tert-butyl 4-[(1S)-1-(1H-pyrrol-2-yl)ethoxy]piperidine-1-carboxylate?
The InChIKey is QEOFIBHFINGVSY-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H26N2O3/c1-12(14-6-5-9-17-14)20-13-7-10-18(11-8-13)15(19)21-16(2,3)4/h5-6,9,12-13,17H,7-8,10-11H2,1-4H3/t12-/m0/s1.
What are the key properties of tert-butyl 4-[(1S)-1-(1H-pyrrol-2-yl)ethoxy]piperidine-1-carboxylate?
tert-butyl 4-[(1S)-1-(1H-pyrrol-2-yl)ethoxy]piperidine-1-carboxylate has a molecular weight of 294.39 g/mol, XLogP of 3.49, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(1S)-1-(1H-pyrrol-2-yl)ethoxy]piperidine-1-carboxylate is sourced from PubChem (CID 97175827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).