tert-butyl (2R,4R)-4-amino-2-(3-phenoxypropoxymethyl)pyrrolidine-1-carboxylate

C19H30N2O4 — CID 68849526

IUPACtert-butyl (2R,4R)-4-amino-2-(3-phenoxypropoxymethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](N)C[C@@H]1COCCCOc1ccccc1
InChIInChI=1S/C19H30N2O4/c1-19(2,3)25-18(22)21-13-15(20)12-16(21)14-23-10-7-11-24-17-8-5-4-6-9-17/h4-6,8-9,15-16H,7,10-14,20H2,1-3H3/t15-,16-/m1/s1
InChIKeyWVZPBJKLNPOUBS-HZPDHXFCSA-N
MW350.46 g/mol
LogP2.81
Rot. Bonds7

About tert-butyl (2R,4R)-4-amino-2-(3-phenoxypropoxymethyl)pyrrolidine-1-carboxylate

tert-butyl (2R,4R)-4-amino-2-(3-phenoxypropoxymethyl)pyrrolidine-1-carboxylate (PubChem CID 68849526) has the molecular formula C19H30N2O4 and a molecular weight of 350.46 g/mol. Its IUPAC name is tert-butyl (2R,4R)-4-amino-2-(3-phenoxypropoxymethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,4R)-4-amino-2-(3-phenoxypropoxymethyl)pyrrolidine-1-carboxylate
PubChem CID68849526
Molecular FormulaC19H30N2O4
Molecular Weight350.46 g/mol
Exact Mass350.22
IUPAC Nametert-butyl (2R,4R)-4-amino-2-(3-phenoxypropoxymethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](N)C[C@@H]1COCCCOc1ccccc1
InChIInChI=1S/C19H30N2O4/c1-19(2,3)25-18(22)21-13-15(20)12-16(21)14-23-10-7-11-24-17-8-5-4-6-9-17/h4-6,8-9,15-16H,7,10-14,20H2,1-3H3/t15-,16-/m1/s1
InChIKeyWVZPBJKLNPOUBS-HZPDHXFCSA-N
XLogP2.81
TPSA74.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,4R)-4-amino-2-(3-phenoxypropoxymethyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,4R)-4-amino-2-(3-phenoxypropoxymethyl)pyrrolidine-1-carboxylate (CID 68849526) is tert-butyl (2R,4R)-4-amino-2-(3-phenoxypropoxymethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,4R)-4-amino-2-(3-phenoxypropoxymethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,4R)-4-amino-2-(3-phenoxypropoxymethyl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@H](N)C[C@@H]1COCCCOc1ccccc1.
What is the InChIKey of tert-butyl (2R,4R)-4-amino-2-(3-phenoxypropoxymethyl)pyrrolidine-1-carboxylate?
The InChIKey is WVZPBJKLNPOUBS-HZPDHXFCSA-N. The full InChI is InChI=1S/C19H30N2O4/c1-19(2,3)25-18(22)21-13-15(20)12-16(21)14-23-10-7-11-24-17-8-5-4-6-9-17/h4-6,8-9,15-16H,7,10-14,20H2,1-3H3/t15-,16-/m1/s1.
What are the key properties of tert-butyl (2R,4R)-4-amino-2-(3-phenoxypropoxymethyl)pyrrolidine-1-carboxylate?
tert-butyl (2R,4R)-4-amino-2-(3-phenoxypropoxymethyl)pyrrolidine-1-carboxylate has a molecular weight of 350.46 g/mol, XLogP of 2.81, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,4R)-4-amino-2-(3-phenoxypropoxymethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 68849526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).