tert-butyl (2S,4R)-2-(1-ethylpiperidin-4-yl)-4-hydroxypyrrolidine-1-carboxylate

C16H30N2O3 — CID 10637838

IUPACtert-butyl (2S,4R)-2-(1-ethylpiperidin-4-yl)-4-hydroxypyrrolidine-1-carboxylate
SMILESCCN1CCC([C@@H]2C[C@@H](O)CN2C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C16H30N2O3/c1-5-17-8-6-12(7-9-17)14-10-13(19)11-18(14)15(20)21-16(2,3)4/h12-14,19H,5-11H2,1-4H3/t13-,14+/m1/s1
InChIKeyXKNCBUKEGCKZTG-KGLIPLIRSA-N
MW298.43 g/mol
LogP2.09
Rot. Bonds2

About tert-butyl (2S,4R)-2-(1-ethylpiperidin-4-yl)-4-hydroxypyrrolidine-1-carboxylate

tert-butyl (2S,4R)-2-(1-ethylpiperidin-4-yl)-4-hydroxypyrrolidine-1-carboxylate (PubChem CID 10637838) has the molecular formula C16H30N2O3 and a molecular weight of 298.43 g/mol. Its IUPAC name is tert-butyl (2S,4R)-2-(1-ethylpiperidin-4-yl)-4-hydroxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4R)-2-(1-ethylpiperidin-4-yl)-4-hydroxypyrrolidine-1-carboxylate
PubChem CID10637838
Molecular FormulaC16H30N2O3
Molecular Weight298.43 g/mol
Exact Mass298.23
IUPAC Nametert-butyl (2S,4R)-2-(1-ethylpiperidin-4-yl)-4-hydroxypyrrolidine-1-carboxylate
SMILESCCN1CCC([C@@H]2C[C@@H](O)CN2C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C16H30N2O3/c1-5-17-8-6-12(7-9-17)14-10-13(19)11-18(14)15(20)21-16(2,3)4/h12-14,19H,5-11H2,1-4H3/t13-,14+/m1/s1
InChIKeyXKNCBUKEGCKZTG-KGLIPLIRSA-N
XLogP2.09
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.43
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-Butyl 5-hydroxy-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 18792840
Tert-butyl 4-hydroxy-2-(propan-2-yl)pyrrolidine-1-carboxylate
CID 23589003
Tert-butyl 7-hydroxy-5-azaspiro[3.4]octane-5-carboxylate
CID 155937669
tert-butyl 4-{[(3R)-3-hydroxypyrrolidin-1-yl]methyl}piperidine-1-carboxylate hydrochloride
CID 155973209
tert-butyl 4-(((3S)-3-hydroxypyrrolidin-1-yl)methyl)piperidine-1-carboxylate hydrochloride
CID 155973211
tert-butyl (2S,3S,4S,5S)-4-hydroxy-2,3-dimethyl-5-(2-methylpropyl)pyrrolidine-1-carboxylate
CID 10199348
tert-butyl (2R,4R)-2-(hydroxymethyl)-4-methyl-piperidine-1-carboxylate
CID 23628436
tert-butyl (2R)-2-(2,2,2-trifluoro-1-hydroxyethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 166591355
tert-butyl 4-{[(3S)-3-hydroxypyrrolidin-1-yl]methyl}piperidine-1-carboxylate
CID 111123178
(4S)-3-[[(1S,2S)-2-hydroxycyclohexyl]methyl]-4-(piperidin-1-ylmethyl)-1,3-oxazolidin-2-one
CID 102274739
1,1-Dimethylethyl (1S,3R,4R)-3-(hydroxymethyl)-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 10966233
(1R,4R,5S)-tert-Butyl 5-hydroxy-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 15885016

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4R)-2-(1-ethylpiperidin-4-yl)-4-hydroxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4R)-2-(1-ethylpiperidin-4-yl)-4-hydroxypyrrolidine-1-carboxylate (CID 10637838) is tert-butyl (2S,4R)-2-(1-ethylpiperidin-4-yl)-4-hydroxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4R)-2-(1-ethylpiperidin-4-yl)-4-hydroxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4R)-2-(1-ethylpiperidin-4-yl)-4-hydroxypyrrolidine-1-carboxylate is CCN1CCC([C@@H]2C[C@@H](O)CN2C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl (2S,4R)-2-(1-ethylpiperidin-4-yl)-4-hydroxypyrrolidine-1-carboxylate?
The InChIKey is XKNCBUKEGCKZTG-KGLIPLIRSA-N. The full InChI is InChI=1S/C16H30N2O3/c1-5-17-8-6-12(7-9-17)14-10-13(19)11-18(14)15(20)21-16(2,3)4/h12-14,19H,5-11H2,1-4H3/t13-,14+/m1/s1.
What are the key properties of tert-butyl (2S,4R)-2-(1-ethylpiperidin-4-yl)-4-hydroxypyrrolidine-1-carboxylate?
tert-butyl (2S,4R)-2-(1-ethylpiperidin-4-yl)-4-hydroxypyrrolidine-1-carboxylate has a molecular weight of 298.43 g/mol, XLogP of 2.09, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4R)-2-(1-ethylpiperidin-4-yl)-4-hydroxypyrrolidine-1-carboxylate is sourced from PubChem (CID 10637838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).