tert-butyl 4-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]piperidine-1-carboxylate

C15H28N2O3 — CID 111123178

IUPACtert-butyl 4-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CN2CC[C@H](O)C2)CC1
InChIInChI=1S/C15H28N2O3/c1-15(2,3)20-14(19)17-8-4-12(5-9-17)10-16-7-6-13(18)11-16/h12-13,18H,4-11H2,1-3H3/t13-/m0/s1
InChIKeyWEKXSAHMQLCENN-ZDUSSCGKSA-N
MW284.40 g/mol
LogP1.70
Rot. Bonds2

About tert-butyl 4-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]piperidine-1-carboxylate

tert-butyl 4-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]piperidine-1-carboxylate (PubChem CID 111123178) has the molecular formula C15H28N2O3 and a molecular weight of 284.40 g/mol. Its IUPAC name is tert-butyl 4-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]piperidine-1-carboxylate
PubChem CID111123178
Molecular FormulaC15H28N2O3
Molecular Weight284.40 g/mol
Exact Mass284.21
IUPAC Nametert-butyl 4-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CN2CC[C@H](O)C2)CC1
InChIInChI=1S/C15H28N2O3/c1-15(2,3)20-14(19)17-8-4-12(5-9-17)10-16-7-6-13(18)11-16/h12-13,18H,4-11H2,1-3H3/t13-/m0/s1
InChIKeyWEKXSAHMQLCENN-ZDUSSCGKSA-N
XLogP1.70
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]piperidine-1-carboxylate (CID 111123178) is tert-butyl 4-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CN2CC[C@H](O)C2)CC1.
What is the InChIKey of tert-butyl 4-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]piperidine-1-carboxylate?
The InChIKey is WEKXSAHMQLCENN-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H28N2O3/c1-15(2,3)20-14(19)17-8-4-12(5-9-17)10-16-7-6-13(18)11-16/h12-13,18H,4-11H2,1-3H3/t13-/m0/s1.
What are the key properties of tert-butyl 4-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]piperidine-1-carboxylate?
tert-butyl 4-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]piperidine-1-carboxylate has a molecular weight of 284.40 g/mol, XLogP of 1.70, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 111123178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).