tert-butyl 4-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]piperidine-1-carboxylate

C16H28N2O4 — CID 71864037

IUPACtert-butyl 4-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CC(=O)N2CC[C@H](O)C2)CC1
InChIInChI=1S/C16H28N2O4/c1-16(2,3)22-15(21)17-7-4-12(5-8-17)10-14(20)18-9-6-13(19)11-18/h12-13,19H,4-11H2,1-3H3/t13-/m0/s1
InChIKeyVBGSYQFXAOKQCP-ZDUSSCGKSA-N
MW312.41 g/mol
LogP1.62
Rot. Bonds2

About tert-butyl 4-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]piperidine-1-carboxylate

tert-butyl 4-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]piperidine-1-carboxylate (PubChem CID 71864037) has the molecular formula C16H28N2O4 and a molecular weight of 312.41 g/mol. Its IUPAC name is tert-butyl 4-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]piperidine-1-carboxylate
PubChem CID71864037
Molecular FormulaC16H28N2O4
Molecular Weight312.41 g/mol
Exact Mass312.20
IUPAC Nametert-butyl 4-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CC(=O)N2CC[C@H](O)C2)CC1
InChIInChI=1S/C16H28N2O4/c1-16(2,3)22-15(21)17-7-4-12(5-8-17)10-14(20)18-9-6-13(19)11-18/h12-13,19H,4-11H2,1-3H3/t13-/m0/s1
InChIKeyVBGSYQFXAOKQCP-ZDUSSCGKSA-N
XLogP1.62
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]piperidine-1-carboxylate (CID 71864037) is tert-butyl 4-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CC(=O)N2CC[C@H](O)C2)CC1.
What is the InChIKey of tert-butyl 4-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]piperidine-1-carboxylate?
The InChIKey is VBGSYQFXAOKQCP-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H28N2O4/c1-16(2,3)22-15(21)17-7-4-12(5-8-17)10-14(20)18-9-6-13(19)11-18/h12-13,19H,4-11H2,1-3H3/t13-/m0/s1.
What are the key properties of tert-butyl 4-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]piperidine-1-carboxylate?
tert-butyl 4-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]piperidine-1-carboxylate has a molecular weight of 312.41 g/mol, XLogP of 1.62, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]piperidine-1-carboxylate is sourced from PubChem (CID 71864037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).