tert-butyl (1R,5S)-3-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate

C17H28N2O4 — CID 168661507

IUPACtert-butyl (1R,5S)-3-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H]2CC[C@H]1CC(N1CC(CO)CC1=O)C2
InChIInChI=1S/C17H28N2O4/c1-17(2,3)23-16(22)19-12-4-5-13(19)8-14(7-12)18-9-11(10-20)6-15(18)21/h11-14,20H,4-10H2,1-3H3/t11?,12-,13+,14?
InChIKeyNVQGLAOXPCUXID-AKJUYKBHSA-N
MW324.42 g/mol
LogP1.76
Rot. Bonds2

About tert-butyl (1R,5S)-3-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate

tert-butyl (1R,5S)-3-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 168661507) has the molecular formula C17H28N2O4 and a molecular weight of 324.42 g/mol. Its IUPAC name is tert-butyl (1R,5S)-3-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,5S)-3-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID168661507
Molecular FormulaC17H28N2O4
Molecular Weight324.42 g/mol
Exact Mass324.20
IUPAC Nametert-butyl (1R,5S)-3-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H]2CC[C@H]1CC(N1CC(CO)CC1=O)C2
InChIInChI=1S/C17H28N2O4/c1-17(2,3)23-16(22)19-12-4-5-13(19)8-14(7-12)18-9-11(10-20)6-15(18)21/h11-14,20H,4-10H2,1-3H3/t11?,12-,13+,14?
InChIKeyNVQGLAOXPCUXID-AKJUYKBHSA-N
XLogP1.76
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl (1R,5S)-3-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl (1R,5R)-3-(hydroxymethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 98043302
tert-butyl (1R,5S)-3-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 168704181
(4S)-1-cyclopropyl-4-(hydroxymethyl)pyrrolidin-2-one
CID 42259346
tert-butyl (5R)-6-azabicyclo[3.1.1]heptane-6-carboxylate
CID 169176648
4-(hydroxymethyl)-1-piperidin-4-ylpyrrolidin-2-one
CID 168662980
2-[(1S,5S)-8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid
CID 98126153
tert-butyl 3-(hydroxymethyl)-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 54775395
4-(hydroxymethyl)-1-(4-propan-2-ylcyclohexyl)pyrrolidin-2-one
CID 168661983
ethyl 4-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]cyclohexane-1-carboxylate
CID 168662115
tert-butyl (3R)-3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]pyrrolidine-1-carboxylate
CID 168506489
tert-butyl 3-(2-hydroxyethyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 135396485
(4R)-1-cyclohexyl-4-(hydroxymethyl)pyrrolidin-2-one
CID 42259368

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,5S)-3-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl (1R,5S)-3-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 168661507) is tert-butyl (1R,5S)-3-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl (1R,5S)-3-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl (1R,5S)-3-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate is CC(C)(C)OC(=O)N1[C@@H]2CC[C@H]1CC(N1CC(CO)CC1=O)C2.
What is the InChIKey of tert-butyl (1R,5S)-3-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is NVQGLAOXPCUXID-AKJUYKBHSA-N. The full InChI is InChI=1S/C17H28N2O4/c1-17(2,3)23-16(22)19-12-4-5-13(19)8-14(7-12)18-9-11(10-20)6-15(18)21/h11-14,20H,4-10H2,1-3H3/t11?,12-,13+,14?.
What are the key properties of tert-butyl (1R,5S)-3-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl (1R,5S)-3-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 324.42 g/mol, XLogP of 1.76, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,5S)-3-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 168661507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).