tert-butyl (2S,4R)-4-(1-ethoxyethoxy)-2-[[(1S)-2-hydroxy-1-phenylethyl]carbamoyl]pyrrolidine-1-carboxylate

C22H34N2O6 — CID 142695649

IUPACtert-butyl (2S,4R)-4-(1-ethoxyethoxy)-2-[[(1S)-2-hydroxy-1-phenylethyl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCCOC(C)O[C@@H]1C[C@@H](C(=O)N[C@H](CO)c2ccccc2)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C22H34N2O6/c1-6-28-15(2)29-17-12-19(24(13-17)21(27)30-22(3,4)5)20(26)23-18(14-25)16-10-8-7-9-11-16/h7-11,15,17-19,25H,6,12-14H2,1-5H3,(H,23,26)/t15?,17-,18-,19+/m1/s1
InChIKeySPJFCHVPBQXRGQ-OTHOMEOQSA-N
MW422.52 g/mol
LogP2.61
Rot. Bonds8

About tert-butyl (2S,4R)-4-(1-ethoxyethoxy)-2-[[(1S)-2-hydroxy-1-phenylethyl]carbamoyl]pyrrolidine-1-carboxylate

tert-butyl (2S,4R)-4-(1-ethoxyethoxy)-2-[[(1S)-2-hydroxy-1-phenylethyl]carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 142695649) has the molecular formula C22H34N2O6 and a molecular weight of 422.52 g/mol. Its IUPAC name is tert-butyl (2S,4R)-4-(1-ethoxyethoxy)-2-[[(1S)-2-hydroxy-1-phenylethyl]carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4R)-4-(1-ethoxyethoxy)-2-[[(1S)-2-hydroxy-1-phenylethyl]carbamoyl]pyrrolidine-1-carboxylate
PubChem CID142695649
Molecular FormulaC22H34N2O6
Molecular Weight422.52 g/mol
Exact Mass422.24
IUPAC Nametert-butyl (2S,4R)-4-(1-ethoxyethoxy)-2-[[(1S)-2-hydroxy-1-phenylethyl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCCOC(C)O[C@@H]1C[C@@H](C(=O)N[C@H](CO)c2ccccc2)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C22H34N2O6/c1-6-28-15(2)29-17-12-19(24(13-17)21(27)30-22(3,4)5)20(26)23-18(14-25)16-10-8-7-9-11-16/h7-11,15,17-19,25H,6,12-14H2,1-5H3,(H,23,26)/t15?,17-,18-,19+/m1/s1
InChIKeySPJFCHVPBQXRGQ-OTHOMEOQSA-N
XLogP2.61
TPSA97.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.52
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze tert-butyl (2S,4R)-4-(1-ethoxyethoxy)-2-[[(1S)-2-hydroxy-1-phenylethyl]carbamoyl]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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4R)-4-(1-ethoxyethoxy)-2-[[(1S)-2-hydroxy-1-phenylethyl]carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4R)-4-(1-ethoxyethoxy)-2-[[(1S)-2-hydroxy-1-phenylethyl]carbamoyl]pyrrolidine-1-carboxylate (CID 142695649) is tert-butyl (2S,4R)-4-(1-ethoxyethoxy)-2-[[(1S)-2-hydroxy-1-phenylethyl]carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4R)-4-(1-ethoxyethoxy)-2-[[(1S)-2-hydroxy-1-phenylethyl]carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4R)-4-(1-ethoxyethoxy)-2-[[(1S)-2-hydroxy-1-phenylethyl]carbamoyl]pyrrolidine-1-carboxylate is CCOC(C)O[C@@H]1C[C@@H](C(=O)N[C@H](CO)c2ccccc2)N(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (2S,4R)-4-(1-ethoxyethoxy)-2-[[(1S)-2-hydroxy-1-phenylethyl]carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is SPJFCHVPBQXRGQ-OTHOMEOQSA-N. The full InChI is InChI=1S/C22H34N2O6/c1-6-28-15(2)29-17-12-19(24(13-17)21(27)30-22(3,4)5)20(26)23-18(14-25)16-10-8-7-9-11-16/h7-11,15,17-19,25H,6,12-14H2,1-5H3,(H,23,26)/t15?,17-,18-,19+/m1/s1.
What are the key properties of tert-butyl (2S,4R)-4-(1-ethoxyethoxy)-2-[[(1S)-2-hydroxy-1-phenylethyl]carbamoyl]pyrrolidine-1-carboxylate?
tert-butyl (2S,4R)-4-(1-ethoxyethoxy)-2-[[(1S)-2-hydroxy-1-phenylethyl]carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 422.52 g/mol, XLogP of 2.61, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4R)-4-(1-ethoxyethoxy)-2-[[(1S)-2-hydroxy-1-phenylethyl]carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 142695649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).