tert-butyl (3S)-3-[[(2S)-2-[(1S)-1-hydroxyethyl]piperidin-1-yl]methyl]pyrrolidine-1-carboxylate

C17H32N2O3 — CID 97216765

IUPACtert-butyl (3S)-3-[[(2S)-2-[(1S)-1-hydroxyethyl]piperidin-1-yl]methyl]pyrrolidine-1-carboxylate
SMILESC[C@H](O)[C@@H]1CCCCN1C[C@@H]1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C17H32N2O3/c1-13(20)15-7-5-6-9-18(15)11-14-8-10-19(12-14)16(21)22-17(2,3)4/h13-15,20H,5-12H2,1-4H3/t13-,14-,15-/m0/s1
InChIKeyLWAILVDZLBLOEM-KKUMJFAQSA-N
MW312.45 g/mol
LogP2.48
Rot. Bonds3

About tert-butyl (3S)-3-[[(2S)-2-[(1S)-1-hydroxyethyl]piperidin-1-yl]methyl]pyrrolidine-1-carboxylate

tert-butyl (3S)-3-[[(2S)-2-[(1S)-1-hydroxyethyl]piperidin-1-yl]methyl]pyrrolidine-1-carboxylate (PubChem CID 97216765) has the molecular formula C17H32N2O3 and a molecular weight of 312.45 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[(2S)-2-[(1S)-1-hydroxyethyl]piperidin-1-yl]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[[(2S)-2-[(1S)-1-hydroxyethyl]piperidin-1-yl]methyl]pyrrolidine-1-carboxylate
PubChem CID97216765
Molecular FormulaC17H32N2O3
Molecular Weight312.45 g/mol
Exact Mass312.24
IUPAC Nametert-butyl (3S)-3-[[(2S)-2-[(1S)-1-hydroxyethyl]piperidin-1-yl]methyl]pyrrolidine-1-carboxylate
SMILESC[C@H](O)[C@@H]1CCCCN1C[C@@H]1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C17H32N2O3/c1-13(20)15-7-5-6-9-18(15)11-14-8-10-19(12-14)16(21)22-17(2,3)4/h13-15,20H,5-12H2,1-4H3/t13-,14-,15-/m0/s1
InChIKeyLWAILVDZLBLOEM-KKUMJFAQSA-N
XLogP2.48
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 ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[(2S)-2-[(1S)-1-hydroxyethyl]piperidin-1-yl]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[[(2S)-2-[(1S)-1-hydroxyethyl]piperidin-1-yl]methyl]pyrrolidine-1-carboxylate (CID 97216765) is tert-butyl (3S)-3-[[(2S)-2-[(1S)-1-hydroxyethyl]piperidin-1-yl]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[[(2S)-2-[(1S)-1-hydroxyethyl]piperidin-1-yl]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[[(2S)-2-[(1S)-1-hydroxyethyl]piperidin-1-yl]methyl]pyrrolidine-1-carboxylate is C[C@H](O)[C@@H]1CCCCN1C[C@@H]1CCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (3S)-3-[[(2S)-2-[(1S)-1-hydroxyethyl]piperidin-1-yl]methyl]pyrrolidine-1-carboxylate?
The InChIKey is LWAILVDZLBLOEM-KKUMJFAQSA-N. The full InChI is InChI=1S/C17H32N2O3/c1-13(20)15-7-5-6-9-18(15)11-14-8-10-19(12-14)16(21)22-17(2,3)4/h13-15,20H,5-12H2,1-4H3/t13-,14-,15-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[[(2S)-2-[(1S)-1-hydroxyethyl]piperidin-1-yl]methyl]pyrrolidine-1-carboxylate?
tert-butyl (3S)-3-[[(2S)-2-[(1S)-1-hydroxyethyl]piperidin-1-yl]methyl]pyrrolidine-1-carboxylate has a molecular weight of 312.45 g/mol, XLogP of 2.48, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[[(2S)-2-[(1S)-1-hydroxyethyl]piperidin-1-yl]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 97216765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).