tert-butyl (3S,4S)-3-(hydroxymethyl)-4-piperidin-4-ylpyrrolidine-1-carboxylate

C15H28N2O3 — CID 91910354

IUPACtert-butyl (3S,4S)-3-(hydroxymethyl)-4-piperidin-4-ylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](CO)[C@H](C2CCNCC2)C1
InChIInChI=1S/C15H28N2O3/c1-15(2,3)20-14(19)17-8-12(10-18)13(9-17)11-4-6-16-7-5-11/h11-13,16,18H,4-10H2,1-3H3/t12-,13-/m0/s1
InChIKeyNSEOXACNAWPQNZ-STQMWFEESA-N
MW284.40 g/mol
LogP1.46
Rot. Bonds2

About tert-butyl (3S,4S)-3-(hydroxymethyl)-4-piperidin-4-ylpyrrolidine-1-carboxylate

tert-butyl (3S,4S)-3-(hydroxymethyl)-4-piperidin-4-ylpyrrolidine-1-carboxylate (PubChem CID 91910354) has the molecular formula C15H28N2O3 and a molecular weight of 284.40 g/mol. Its IUPAC name is tert-butyl (3S,4S)-3-(hydroxymethyl)-4-piperidin-4-ylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4S)-3-(hydroxymethyl)-4-piperidin-4-ylpyrrolidine-1-carboxylate
PubChem CID91910354
Molecular FormulaC15H28N2O3
Molecular Weight284.40 g/mol
Exact Mass284.21
IUPAC Nametert-butyl (3S,4S)-3-(hydroxymethyl)-4-piperidin-4-ylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](CO)[C@H](C2CCNCC2)C1
InChIInChI=1S/C15H28N2O3/c1-15(2,3)20-14(19)17-8-12(10-18)13(9-17)11-4-6-16-7-5-11/h11-13,16,18H,4-10H2,1-3H3/t12-,13-/m0/s1
InChIKeyNSEOXACNAWPQNZ-STQMWFEESA-N
XLogP1.46
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4S)-3-(hydroxymethyl)-4-piperidin-4-ylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,4S)-3-(hydroxymethyl)-4-piperidin-4-ylpyrrolidine-1-carboxylate (CID 91910354) is tert-butyl (3S,4S)-3-(hydroxymethyl)-4-piperidin-4-ylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,4S)-3-(hydroxymethyl)-4-piperidin-4-ylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,4S)-3-(hydroxymethyl)-4-piperidin-4-ylpyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@@H](CO)[C@H](C2CCNCC2)C1.
What is the InChIKey of tert-butyl (3S,4S)-3-(hydroxymethyl)-4-piperidin-4-ylpyrrolidine-1-carboxylate?
The InChIKey is NSEOXACNAWPQNZ-STQMWFEESA-N. The full InChI is InChI=1S/C15H28N2O3/c1-15(2,3)20-14(19)17-8-12(10-18)13(9-17)11-4-6-16-7-5-11/h11-13,16,18H,4-10H2,1-3H3/t12-,13-/m0/s1.
What are the key properties of tert-butyl (3S,4S)-3-(hydroxymethyl)-4-piperidin-4-ylpyrrolidine-1-carboxylate?
tert-butyl (3S,4S)-3-(hydroxymethyl)-4-piperidin-4-ylpyrrolidine-1-carboxylate has a molecular weight of 284.40 g/mol, XLogP of 1.46, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4S)-3-(hydroxymethyl)-4-piperidin-4-ylpyrrolidine-1-carboxylate is sourced from PubChem (CID 91910354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).