tert-butyl (2R)-2-[3-[(1R)-1-(1H-pyrrol-2-yl)ethoxy]propyl]piperidine-1-carboxylate

C19H32N2O3 — CID 97176008

IUPACtert-butyl (2R)-2-[3-[(1R)-1-(1H-pyrrol-2-yl)ethoxy]propyl]piperidine-1-carboxylate
SMILESC[C@@H](OCCC[C@H]1CCCCN1C(=O)OC(C)(C)C)c1ccc[nH]1
InChIInChI=1S/C19H32N2O3/c1-15(17-11-7-12-20-17)23-14-8-10-16-9-5-6-13-21(16)18(22)24-19(2,3)4/h7,11-12,15-16,20H,5-6,8-10,13-14H2,1-4H3/t15-,16-/m1/s1
InChIKeyKHVCCZRWIMVEDB-HZPDHXFCSA-N
MW336.48 g/mol
LogP4.66
Rot. Bonds6

About tert-butyl (2R)-2-[3-[(1R)-1-(1H-pyrrol-2-yl)ethoxy]propyl]piperidine-1-carboxylate

tert-butyl (2R)-2-[3-[(1R)-1-(1H-pyrrol-2-yl)ethoxy]propyl]piperidine-1-carboxylate (PubChem CID 97176008) has the molecular formula C19H32N2O3 and a molecular weight of 336.48 g/mol. Its IUPAC name is tert-butyl (2R)-2-[3-[(1R)-1-(1H-pyrrol-2-yl)ethoxy]propyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-2-[3-[(1R)-1-(1H-pyrrol-2-yl)ethoxy]propyl]piperidine-1-carboxylate
PubChem CID97176008
Molecular FormulaC19H32N2O3
Molecular Weight336.48 g/mol
Exact Mass336.24
IUPAC Nametert-butyl (2R)-2-[3-[(1R)-1-(1H-pyrrol-2-yl)ethoxy]propyl]piperidine-1-carboxylate
SMILESC[C@@H](OCCC[C@H]1CCCCN1C(=O)OC(C)(C)C)c1ccc[nH]1
InChIInChI=1S/C19H32N2O3/c1-15(17-11-7-12-20-17)23-14-8-10-16-9-5-6-13-21(16)18(22)24-19(2,3)4/h7,11-12,15-16,20H,5-6,8-10,13-14H2,1-4H3/t15-,16-/m1/s1
InChIKeyKHVCCZRWIMVEDB-HZPDHXFCSA-N
XLogP4.66
TPSA54.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.48
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-[3-[1-(1H-pyrrol-2-yl)ethoxy]propyl]piperidine-1-carboxylate
CID 71633717
tert-butyl 2-[3-(1-thiophen-2-ylethoxy)propyl]piperidine-1-carboxylate
CID 71633719
tert-butyl 2-[3-(propan-2-ylamino)propyl]piperidine-1-carboxylate
CID 71633110
tert-butyl 2-[3-(2-oxo-2-pyridin-2-ylethoxy)propyl]piperidine-1-carboxylate
CID 71631587
tert-butyl (2R)-2-(3-aminopropyl)piperidine-1-carboxylate
CID 34178148
tert-butyl 2-[1-(furan-2-yl)ethoxymethyl]piperidine-1-carboxylate
CID 71633671
tert-butyl (2R)-2-[3-(1,3-thiazol-2-yloxy)propyl]piperidine-1-carboxylate
CID 97173228
tert-butyl (2R)-2-[[(1R)-1-(furan-2-yl)ethoxy]methyl]piperidine-1-carboxylate
CID 97175846
tert-butyl (2R)-2-[3-(4-methylpyrimidin-2-yl)oxypropyl]piperidine-1-carboxylate
CID 97176826
tert-butyl (2S)-2-[3-(4-methylpyrimidin-2-yl)oxypropyl]piperidine-1-carboxylate
CID 97176825
tert-butyl (2S)-2-(3-pyrazin-2-yloxypropyl)piperidine-1-carboxylate
CID 97173227
tert-butyl 2-propylpiperidine-1-carboxylate
CID 22620198

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[3-[(1R)-1-(1H-pyrrol-2-yl)ethoxy]propyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (2R)-2-[3-[(1R)-1-(1H-pyrrol-2-yl)ethoxy]propyl]piperidine-1-carboxylate (CID 97176008) is tert-butyl (2R)-2-[3-[(1R)-1-(1H-pyrrol-2-yl)ethoxy]propyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-2-[3-[(1R)-1-(1H-pyrrol-2-yl)ethoxy]propyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-2-[3-[(1R)-1-(1H-pyrrol-2-yl)ethoxy]propyl]piperidine-1-carboxylate is C[C@@H](OCCC[C@H]1CCCCN1C(=O)OC(C)(C)C)c1ccc[nH]1.
What is the InChIKey of tert-butyl (2R)-2-[3-[(1R)-1-(1H-pyrrol-2-yl)ethoxy]propyl]piperidine-1-carboxylate?
The InChIKey is KHVCCZRWIMVEDB-HZPDHXFCSA-N. The full InChI is InChI=1S/C19H32N2O3/c1-15(17-11-7-12-20-17)23-14-8-10-16-9-5-6-13-21(16)18(22)24-19(2,3)4/h7,11-12,15-16,20H,5-6,8-10,13-14H2,1-4H3/t15-,16-/m1/s1.
What are the key properties of tert-butyl (2R)-2-[3-[(1R)-1-(1H-pyrrol-2-yl)ethoxy]propyl]piperidine-1-carboxylate?
tert-butyl (2R)-2-[3-[(1R)-1-(1H-pyrrol-2-yl)ethoxy]propyl]piperidine-1-carboxylate has a molecular weight of 336.48 g/mol, XLogP of 4.66, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-[3-[(1R)-1-(1H-pyrrol-2-yl)ethoxy]propyl]piperidine-1-carboxylate is sourced from PubChem (CID 97176008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).