tert-butyl (2S)-2-[(2-phenylethylamino)methyl]pyrrolidine-1-carboxylate

C18H28N2O2 — CID 59423252

IUPACtert-butyl (2S)-2-[(2-phenylethylamino)methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1CNCCc1ccccc1
InChIInChI=1S/C18H28N2O2/c1-18(2,3)22-17(21)20-13-7-10-16(20)14-19-12-11-15-8-5-4-6-9-15/h4-6,8-9,16,19H,7,10-14H2,1-3H3/t16-/m0/s1
InChIKeyZAKVFAPCMHTDMY-INIZCTEOSA-N
MW304.43 g/mol
LogP3.22
Rot. Bonds5

About tert-butyl (2S)-2-[(2-phenylethylamino)methyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[(2-phenylethylamino)methyl]pyrrolidine-1-carboxylate (PubChem CID 59423252) has the molecular formula C18H28N2O2 and a molecular weight of 304.43 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(2-phenylethylamino)methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[(2-phenylethylamino)methyl]pyrrolidine-1-carboxylate
PubChem CID59423252
Molecular FormulaC18H28N2O2
Molecular Weight304.43 g/mol
Exact Mass304.22
IUPAC Nametert-butyl (2S)-2-[(2-phenylethylamino)methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1CNCCc1ccccc1
InChIInChI=1S/C18H28N2O2/c1-18(2,3)22-17(21)20-13-7-10-16(20)14-19-12-11-15-8-5-4-6-9-15/h4-6,8-9,16,19H,7,10-14H2,1-3H3/t16-/m0/s1
InChIKeyZAKVFAPCMHTDMY-INIZCTEOSA-N
XLogP3.22
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.43
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 (2S)-2-[(2-phenylethylamino)methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[(2-phenylethylamino)methyl]pyrrolidine-1-carboxylate (CID 59423252) is tert-butyl (2S)-2-[(2-phenylethylamino)methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[(2-phenylethylamino)methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[(2-phenylethylamino)methyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1CNCCc1ccccc1.
What is the InChIKey of tert-butyl (2S)-2-[(2-phenylethylamino)methyl]pyrrolidine-1-carboxylate?
The InChIKey is ZAKVFAPCMHTDMY-INIZCTEOSA-N. The full InChI is InChI=1S/C18H28N2O2/c1-18(2,3)22-17(21)20-13-7-10-16(20)14-19-12-11-15-8-5-4-6-9-15/h4-6,8-9,16,19H,7,10-14H2,1-3H3/t16-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[(2-phenylethylamino)methyl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[(2-phenylethylamino)methyl]pyrrolidine-1-carboxylate has a molecular weight of 304.43 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[(2-phenylethylamino)methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 59423252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).