tert-butyl (4R)-4-[(R)-(3-chlorophenyl)-hydroxymethyl]-2,2-dimethylazetidine-1-carboxylate

C17H24ClNO3 — CID 162391381

IUPACtert-butyl (4R)-4-[(R)-(3-chlorophenyl)-hydroxymethyl]-2,2-dimethylazetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H]([C@H](O)c2cccc(Cl)c2)CC1(C)C
InChIInChI=1S/C17H24ClNO3/c1-16(2,3)22-15(21)19-13(10-17(19,4)5)14(20)11-7-6-8-12(18)9-11/h6-9,13-14,20H,10H2,1-5H3/t13-,14-/m1/s1
InChIKeyCIDTUDAKIDMQMM-ZIAGYGMSSA-N
MW325.84 g/mol
LogP4.16
Rot. Bonds2

About tert-butyl (4R)-4-[(R)-(3-chlorophenyl)-hydroxymethyl]-2,2-dimethylazetidine-1-carboxylate

tert-butyl (4R)-4-[(R)-(3-chlorophenyl)-hydroxymethyl]-2,2-dimethylazetidine-1-carboxylate (PubChem CID 162391381) has the molecular formula C17H24ClNO3 and a molecular weight of 325.84 g/mol. Its IUPAC name is tert-butyl (4R)-4-[(R)-(3-chlorophenyl)-hydroxymethyl]-2,2-dimethylazetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (4R)-4-[(R)-(3-chlorophenyl)-hydroxymethyl]-2,2-dimethylazetidine-1-carboxylate
PubChem CID162391381
Molecular FormulaC17H24ClNO3
Molecular Weight325.84 g/mol
Exact Mass325.14
IUPAC Nametert-butyl (4R)-4-[(R)-(3-chlorophenyl)-hydroxymethyl]-2,2-dimethylazetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H]([C@H](O)c2cccc(Cl)c2)CC1(C)C
InChIInChI=1S/C17H24ClNO3/c1-16(2,3)22-15(21)19-13(10-17(19,4)5)14(20)11-7-6-8-12(18)9-11/h6-9,13-14,20H,10H2,1-5H3/t13-,14-/m1/s1
InChIKeyCIDTUDAKIDMQMM-ZIAGYGMSSA-N
XLogP4.16
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.84
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl (4R)-4-[(R)-(3-chlorophenyl)-hydroxymethyl]-2,2-dimethylazetidine-1-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R)-4-[(R)-(3-chlorophenyl)-hydroxymethyl]-2,2-dimethylazetidine-1-carboxylate?
The IUPAC name of tert-butyl (4R)-4-[(R)-(3-chlorophenyl)-hydroxymethyl]-2,2-dimethylazetidine-1-carboxylate (CID 162391381) is tert-butyl (4R)-4-[(R)-(3-chlorophenyl)-hydroxymethyl]-2,2-dimethylazetidine-1-carboxylate.
What is the SMILES notation for tert-butyl (4R)-4-[(R)-(3-chlorophenyl)-hydroxymethyl]-2,2-dimethylazetidine-1-carboxylate?
The canonical SMILES for tert-butyl (4R)-4-[(R)-(3-chlorophenyl)-hydroxymethyl]-2,2-dimethylazetidine-1-carboxylate is CC(C)(C)OC(=O)N1[C@@H]([C@H](O)c2cccc(Cl)c2)CC1(C)C.
What is the InChIKey of tert-butyl (4R)-4-[(R)-(3-chlorophenyl)-hydroxymethyl]-2,2-dimethylazetidine-1-carboxylate?
The InChIKey is CIDTUDAKIDMQMM-ZIAGYGMSSA-N. The full InChI is InChI=1S/C17H24ClNO3/c1-16(2,3)22-15(21)19-13(10-17(19,4)5)14(20)11-7-6-8-12(18)9-11/h6-9,13-14,20H,10H2,1-5H3/t13-,14-/m1/s1.
What are the key properties of tert-butyl (4R)-4-[(R)-(3-chlorophenyl)-hydroxymethyl]-2,2-dimethylazetidine-1-carboxylate?
tert-butyl (4R)-4-[(R)-(3-chlorophenyl)-hydroxymethyl]-2,2-dimethylazetidine-1-carboxylate has a molecular weight of 325.84 g/mol, XLogP of 4.16, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4R)-4-[(R)-(3-chlorophenyl)-hydroxymethyl]-2,2-dimethylazetidine-1-carboxylate is sourced from PubChem (CID 162391381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).