tert-butyl (2S)-2-(3-ethoxy-3-oxo-2-phenylpropyl)pyrrolidine-1-carboxylate

C20H29NO4 — CID 138971514

IUPACtert-butyl (2S)-2-(3-ethoxy-3-oxo-2-phenylpropyl)pyrrolidine-1-carboxylate
SMILESCCOC(=O)C(C[C@@H]1CCCN1C(=O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C20H29NO4/c1-5-24-18(22)17(15-10-7-6-8-11-15)14-16-12-9-13-21(16)19(23)25-20(2,3)4/h6-8,10-11,16-17H,5,9,12-14H2,1-4H3/t16-,17?/m0/s1
InChIKeyBNMFCWXUFTUQGX-BHWOMJMDSA-N
MW347.46 g/mol
LogP4.12
Rot. Bonds5

About tert-butyl (2S)-2-(3-ethoxy-3-oxo-2-phenylpropyl)pyrrolidine-1-carboxylate

tert-butyl (2S)-2-(3-ethoxy-3-oxo-2-phenylpropyl)pyrrolidine-1-carboxylate (PubChem CID 138971514) has the molecular formula C20H29NO4 and a molecular weight of 347.46 g/mol. Its IUPAC name is tert-butyl (2S)-2-(3-ethoxy-3-oxo-2-phenylpropyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-(3-ethoxy-3-oxo-2-phenylpropyl)pyrrolidine-1-carboxylate
PubChem CID138971514
Molecular FormulaC20H29NO4
Molecular Weight347.46 g/mol
Exact Mass347.21
IUPAC Nametert-butyl (2S)-2-(3-ethoxy-3-oxo-2-phenylpropyl)pyrrolidine-1-carboxylate
SMILESCCOC(=O)C(C[C@@H]1CCCN1C(=O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C20H29NO4/c1-5-24-18(22)17(15-10-7-6-8-11-15)14-16-12-9-13-21(16)19(23)25-20(2,3)4/h6-8,10-11,16-17H,5,9,12-14H2,1-4H3/t16-,17?/m0/s1
InChIKeyBNMFCWXUFTUQGX-BHWOMJMDSA-N
XLogP4.12
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl (2S)-2-(3-ethoxy-3-oxo-2-phenylpropyl)pyrrolidine-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

Related Compounds

tert-butyl 2-(2-amino-3-hydroxy-3-phenylpropyl)pyrrolidine-1-carboxylate
CID 77223503
tert-butyl (2R)-2-[(2S)-2-hydroxy-2-phenylethyl]piperidine-1-carboxylate
CID 11197513
ethyl (2S)-2-[(2S)-2-hydroxy-2-phenylethyl]piperidine-1-carboxylate
CID 11087069
tert-butyl (2R)-2-[(2S)-2-hydroxypropyl]pyrrolidine-1-carboxylate
CID 72724635
tert-butyl (2S)-2-[(S)-amino(phenyl)methyl]pyrrolidine-1-carboxylate
CID 95479256
tert-butyl 2-[2-(2-methylanilino)propyl]pyrrolidine-1-carboxylate
CID 103723577
tert-butyl (2S)-2-[3-(benzenesulfonyl)-2-hydroxybut-3-enyl]pyrrolidine-1-carboxylate
CID 16744456
tert-butyl (2S)-2-(phenylselanylmethyl)pyrrolidine-1-carboxylate
CID 122386269
ethyl (2R)-3-cyclopentyl-2-phenylpropanoate
CID 129391453
tert-butyl (2S)-2-benzylpiperidine-1-carboxylate
CID 94006022
tert-butyl (2R)-2-benzylpiperidine-1-carboxylate
CID 67726841
tert-butyl 2-(phenylsulfanylmethyl)piperidine-1-carboxylate
CID 69343898

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-(3-ethoxy-3-oxo-2-phenylpropyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-(3-ethoxy-3-oxo-2-phenylpropyl)pyrrolidine-1-carboxylate (CID 138971514) is tert-butyl (2S)-2-(3-ethoxy-3-oxo-2-phenylpropyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-(3-ethoxy-3-oxo-2-phenylpropyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-(3-ethoxy-3-oxo-2-phenylpropyl)pyrrolidine-1-carboxylate is CCOC(=O)C(C[C@@H]1CCCN1C(=O)OC(C)(C)C)c1ccccc1.
What is the InChIKey of tert-butyl (2S)-2-(3-ethoxy-3-oxo-2-phenylpropyl)pyrrolidine-1-carboxylate?
The InChIKey is BNMFCWXUFTUQGX-BHWOMJMDSA-N. The full InChI is InChI=1S/C20H29NO4/c1-5-24-18(22)17(15-10-7-6-8-11-15)14-16-12-9-13-21(16)19(23)25-20(2,3)4/h6-8,10-11,16-17H,5,9,12-14H2,1-4H3/t16-,17?/m0/s1.
What are the key properties of tert-butyl (2S)-2-(3-ethoxy-3-oxo-2-phenylpropyl)pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-(3-ethoxy-3-oxo-2-phenylpropyl)pyrrolidine-1-carboxylate has a molecular weight of 347.46 g/mol, XLogP of 4.12, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-(3-ethoxy-3-oxo-2-phenylpropyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 138971514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).