tert-butyl 4-[[3-(1-hydroxyethyl)pyrrolidin-1-yl]methyl]piperidine-1-carboxylate

C17H32N2O3 — CID 110019957

IUPACtert-butyl 4-[[3-(1-hydroxyethyl)pyrrolidin-1-yl]methyl]piperidine-1-carboxylate
SMILESCC(O)C1CCN(CC2CCN(C(=O)OC(C)(C)C)CC2)C1
InChIInChI=1S/C17H32N2O3/c1-13(20)15-7-8-18(12-15)11-14-5-9-19(10-6-14)16(21)22-17(2,3)4/h13-15,20H,5-12H2,1-4H3
InChIKeyTWEJJUQJMJJFAV-UHFFFAOYSA-N
MW312.45 g/mol
LogP2.34
Rot. Bonds3

About tert-butyl 4-[[3-(1-hydroxyethyl)pyrrolidin-1-yl]methyl]piperidine-1-carboxylate

tert-butyl 4-[[3-(1-hydroxyethyl)pyrrolidin-1-yl]methyl]piperidine-1-carboxylate (PubChem CID 110019957) has the molecular formula C17H32N2O3 and a molecular weight of 312.45 g/mol. Its IUPAC name is tert-butyl 4-[[3-(1-hydroxyethyl)pyrrolidin-1-yl]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[3-(1-hydroxyethyl)pyrrolidin-1-yl]methyl]piperidine-1-carboxylate
PubChem CID110019957
Molecular FormulaC17H32N2O3
Molecular Weight312.45 g/mol
Exact Mass312.24
IUPAC Nametert-butyl 4-[[3-(1-hydroxyethyl)pyrrolidin-1-yl]methyl]piperidine-1-carboxylate
SMILESCC(O)C1CCN(CC2CCN(C(=O)OC(C)(C)C)CC2)C1
InChIInChI=1S/C17H32N2O3/c1-13(20)15-7-8-18(12-15)11-14-5-9-19(10-6-14)16(21)22-17(2,3)4/h13-15,20H,5-12H2,1-4H3
InChIKeyTWEJJUQJMJJFAV-UHFFFAOYSA-N
XLogP2.34
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.45
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-[[4-(1-hydroxyethyl)piperidin-1-yl]methyl]piperidine-1-carboxylate
CID 111113950
tert-butyl 4-[[(3R)-3-sulfanylpyrrolidin-1-yl]methyl]piperidine-1-carboxylate
CID 147380366
tert-butyl 4-[(2R)-2-hydroxypropyl]piperidine-1-carboxylate
CID 70116186
tert-butyl 4-(2-hydroxypentyl)piperidine-1-carboxylate
CID 18423469
tert-butyl 4-propan-2-ylpiperidine-1-carboxylate
CID 22899309
tert-butyl 4-[(4-ethynylpiperidin-1-yl)methyl]piperidine-1-carboxylate
CID 155218615
tert-butyl 4-[(2R)-2-aminopropyl]piperidine-1-carboxylate
CID 129406783
tert-butyl 4-[(2S)-2-aminopropyl]piperidine-1-carboxylate
CID 129406782
tert-butyl 4-(5-hydroxy-4-methylpentan-2-yl)piperidine-1-carboxylate
CID 142325179
tert-butyl 3-[(pentan-2-ylamino)methyl]pyrrolidine-1-carboxylate
CID 104530942
tert-butyl 4-(1,3-dihydroxypropyl)piperidine-1-carboxylate
CID 22293485
tert-butyl 4-(2-aminopropyl)piperidine-1-carboxylate;hydrochloride
CID 174994313

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[3-(1-hydroxyethyl)pyrrolidin-1-yl]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[3-(1-hydroxyethyl)pyrrolidin-1-yl]methyl]piperidine-1-carboxylate (CID 110019957) is tert-butyl 4-[[3-(1-hydroxyethyl)pyrrolidin-1-yl]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[3-(1-hydroxyethyl)pyrrolidin-1-yl]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[3-(1-hydroxyethyl)pyrrolidin-1-yl]methyl]piperidine-1-carboxylate is CC(O)C1CCN(CC2CCN(C(=O)OC(C)(C)C)CC2)C1.
What is the InChIKey of tert-butyl 4-[[3-(1-hydroxyethyl)pyrrolidin-1-yl]methyl]piperidine-1-carboxylate?
The InChIKey is TWEJJUQJMJJFAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N2O3/c1-13(20)15-7-8-18(12-15)11-14-5-9-19(10-6-14)16(21)22-17(2,3)4/h13-15,20H,5-12H2,1-4H3.
What are the key properties of tert-butyl 4-[[3-(1-hydroxyethyl)pyrrolidin-1-yl]methyl]piperidine-1-carboxylate?
tert-butyl 4-[[3-(1-hydroxyethyl)pyrrolidin-1-yl]methyl]piperidine-1-carboxylate has a molecular weight of 312.45 g/mol, XLogP of 2.34, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[3-(1-hydroxyethyl)pyrrolidin-1-yl]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 110019957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).