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

C18H30N2O3 — CID 97175994

IUPACtert-butyl 4-[2-[(1R)-1-(1H-pyrrol-2-yl)ethoxy]ethyl]piperidine-1-carboxylate
SMILESC[C@@H](OCCC1CCN(C(=O)OC(C)(C)C)CC1)c1ccc[nH]1
InChIInChI=1S/C18H30N2O3/c1-14(16-6-5-10-19-16)22-13-9-15-7-11-20(12-8-15)17(21)23-18(2,3)4/h5-6,10,14-15,19H,7-9,11-13H2,1-4H3/t14-/m1/s1
InChIKeyXNTOGKHIEQJRCO-CQSZACIVSA-N
MW322.45 g/mol
LogP4.13
Rot. Bonds5

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

tert-butyl 4-[2-[(1R)-1-(1H-pyrrol-2-yl)ethoxy]ethyl]piperidine-1-carboxylate (PubChem CID 97175994) has the molecular formula C18H30N2O3 and a molecular weight of 322.45 g/mol. Its IUPAC name is tert-butyl 4-[2-[(1R)-1-(1H-pyrrol-2-yl)ethoxy]ethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[(1R)-1-(1H-pyrrol-2-yl)ethoxy]ethyl]piperidine-1-carboxylate
PubChem CID97175994
Molecular FormulaC18H30N2O3
Molecular Weight322.45 g/mol
Exact Mass322.23
IUPAC Nametert-butyl 4-[2-[(1R)-1-(1H-pyrrol-2-yl)ethoxy]ethyl]piperidine-1-carboxylate
SMILESC[C@@H](OCCC1CCN(C(=O)OC(C)(C)C)CC1)c1ccc[nH]1
InChIInChI=1S/C18H30N2O3/c1-14(16-6-5-10-19-16)22-13-9-15-7-11-20(12-8-15)17(21)23-18(2,3)4/h5-6,10,14-15,19H,7-9,11-13H2,1-4H3/t14-/m1/s1
InChIKeyXNTOGKHIEQJRCO-CQSZACIVSA-N
XLogP4.13
TPSA54.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 3-[2-[1-(1H-pyrrol-2-yl)ethoxy]ethyl]piperidine-1-carboxylate
CID 71633705
tert-butyl 4-[(1S)-1-(1H-pyrrol-2-yl)ethoxy]piperidine-1-carboxylate
CID 97175827
tert-butyl 4-[2-[2-oxo-2-(1H-pyrrol-2-yl)ethoxy]ethyl]piperidine-1-carboxylate
CID 71630099
tert-butyl 3-[1-(1H-pyrrol-2-yl)ethoxy]pyrrolidine-1-carboxylate
CID 71633658
tert-butyl 2-[3-[1-(1H-pyrrol-2-yl)ethoxy]propyl]piperidine-1-carboxylate
CID 71633717
tert-butyl (2R)-2-[3-[(1R)-1-(1H-pyrrol-2-yl)ethoxy]propyl]piperidine-1-carboxylate
CID 97176008
tert-butyl (3S)-3-[[[(1S)-1-(1H-pyrrol-2-yl)ethyl]amino]methyl]pyrrolidine-1-carboxylate
CID 97175743
tert-butyl (3S)-3-[1-(1H-pyrrol-2-yl)ethylamino]pyrrolidine-1-carboxylate
CID 71633333
tert-butyl 4-[2-(2-oxo-1H-pyridin-3-yl)ethyl]piperidine-1-carboxylate
CID 19380941
tert-butyl 4-[(1R)-1-(1H-pyrrol-2-yl)ethyl]piperazine-1-carboxylate
CID 97175641
tert-butyl 4-(2-phenoxyethyl)piperidine-1-carboxylate
CID 58808100
tert-butyl 4-[3-[(1R)-1-pyridin-2-ylethoxy]propyl]piperidine-1-carboxylate
CID 97176060

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[(1R)-1-(1H-pyrrol-2-yl)ethoxy]ethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[(1R)-1-(1H-pyrrol-2-yl)ethoxy]ethyl]piperidine-1-carboxylate (CID 97175994) is tert-butyl 4-[2-[(1R)-1-(1H-pyrrol-2-yl)ethoxy]ethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[(1R)-1-(1H-pyrrol-2-yl)ethoxy]ethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[(1R)-1-(1H-pyrrol-2-yl)ethoxy]ethyl]piperidine-1-carboxylate is C[C@@H](OCCC1CCN(C(=O)OC(C)(C)C)CC1)c1ccc[nH]1.
What is the InChIKey of tert-butyl 4-[2-[(1R)-1-(1H-pyrrol-2-yl)ethoxy]ethyl]piperidine-1-carboxylate?
The InChIKey is XNTOGKHIEQJRCO-CQSZACIVSA-N. The full InChI is InChI=1S/C18H30N2O3/c1-14(16-6-5-10-19-16)22-13-9-15-7-11-20(12-8-15)17(21)23-18(2,3)4/h5-6,10,14-15,19H,7-9,11-13H2,1-4H3/t14-/m1/s1.
What are the key properties of tert-butyl 4-[2-[(1R)-1-(1H-pyrrol-2-yl)ethoxy]ethyl]piperidine-1-carboxylate?
tert-butyl 4-[2-[(1R)-1-(1H-pyrrol-2-yl)ethoxy]ethyl]piperidine-1-carboxylate has a molecular weight of 322.45 g/mol, XLogP of 4.13, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[(1R)-1-(1H-pyrrol-2-yl)ethoxy]ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 97175994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).