tert-butyl (2R)-2-[(S)-[benzyl(hydroxy)amino]-phenylmethyl]pyrrolidine-1-carboxylate

C23H30N2O3 — CID 100985094

IUPACtert-butyl (2R)-2-[(S)-[benzyl(hydroxy)amino]-phenylmethyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H]1[C@H](c1ccccc1)N(O)Cc1ccccc1
InChIInChI=1S/C23H30N2O3/c1-23(2,3)28-22(26)24-16-10-15-20(24)21(19-13-8-5-9-14-19)25(27)17-18-11-6-4-7-12-18/h4-9,11-14,20-21,27H,10,15-17H2,1-3H3/t20-,21+/m1/s1
InChIKeyPUQIAZBNMKKXLR-RTWAWAEBSA-N
MW382.50 g/mol
LogP5.02
Rot. Bonds5

About tert-butyl (2R)-2-[(S)-[benzyl(hydroxy)amino]-phenylmethyl]pyrrolidine-1-carboxylate

tert-butyl (2R)-2-[(S)-[benzyl(hydroxy)amino]-phenylmethyl]pyrrolidine-1-carboxylate (PubChem CID 100985094) has the molecular formula C23H30N2O3 and a molecular weight of 382.50 g/mol. Its IUPAC name is tert-butyl (2R)-2-[(S)-[benzyl(hydroxy)amino]-phenylmethyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-2-[(S)-[benzyl(hydroxy)amino]-phenylmethyl]pyrrolidine-1-carboxylate
PubChem CID100985094
Molecular FormulaC23H30N2O3
Molecular Weight382.50 g/mol
Exact Mass382.23
IUPAC Nametert-butyl (2R)-2-[(S)-[benzyl(hydroxy)amino]-phenylmethyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H]1[C@H](c1ccccc1)N(O)Cc1ccccc1
InChIInChI=1S/C23H30N2O3/c1-23(2,3)28-22(26)24-16-10-15-20(24)21(19-13-8-5-9-14-19)25(27)17-18-11-6-4-7-12-18/h4-9,11-14,20-21,27H,10,15-17H2,1-3H3/t20-,21+/m1/s1
InChIKeyPUQIAZBNMKKXLR-RTWAWAEBSA-N
XLogP5.02
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.50
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (2S)-2-[(1R)-1-[benzyl(hydroxy)amino]propyl]pyrrolidine-1-carboxylate
CID 100985144
tert-butyl (2S)-2-[(S)-amino(phenyl)methyl]pyrrolidine-1-carboxylate
CID 95479256
2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]-2-phenylacetic acid
CID 58913468
tert-butyl 2-(1-phenylprop-2-enyl)pyrrolidine-1-carboxylate
CID 15320734
tert-butyl 2-[hydroxy(phenyl)methyl]azepane-1-carboxylate
CID 21106393
tert-butyl (2S)-2-[benzyl(propan-2-yl)carbamoyl]pyrrolidine-1-carboxylate
CID 110677872
tert-butyl 2-(dibenzylamino)piperidine-1-carboxylate
CID 175955351
tert-butyl (2S)-2-(diphenoxymethyl)pyrrolidine-1-carboxylate
CID 67148408
tert-butyl (2S)-2-[(1S)-2-methoxy-2-oxo-1-phenylethyl]piperidine-1-carboxylate
CID 11067588
tert-butyl 2-(1-hydroxy-1-phenylpropan-2-yl)piperidine-1-carboxylate
CID 103724645
tert-butyl 2-[(2S)-2-(dibenzylamino)-3-phenylpropanoyl]pyrrolidine-1-carboxylate
CID 57496043
tert-butyl 2-(1-anilinoethyl)pyrrolidine-1-carboxylate
CID 102537736

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[(S)-[benzyl(hydroxy)amino]-phenylmethyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R)-2-[(S)-[benzyl(hydroxy)amino]-phenylmethyl]pyrrolidine-1-carboxylate (CID 100985094) is tert-butyl (2R)-2-[(S)-[benzyl(hydroxy)amino]-phenylmethyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-2-[(S)-[benzyl(hydroxy)amino]-phenylmethyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-2-[(S)-[benzyl(hydroxy)amino]-phenylmethyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@@H]1[C@H](c1ccccc1)N(O)Cc1ccccc1.
What is the InChIKey of tert-butyl (2R)-2-[(S)-[benzyl(hydroxy)amino]-phenylmethyl]pyrrolidine-1-carboxylate?
The InChIKey is PUQIAZBNMKKXLR-RTWAWAEBSA-N. The full InChI is InChI=1S/C23H30N2O3/c1-23(2,3)28-22(26)24-16-10-15-20(24)21(19-13-8-5-9-14-19)25(27)17-18-11-6-4-7-12-18/h4-9,11-14,20-21,27H,10,15-17H2,1-3H3/t20-,21+/m1/s1.
What are the key properties of tert-butyl (2R)-2-[(S)-[benzyl(hydroxy)amino]-phenylmethyl]pyrrolidine-1-carboxylate?
tert-butyl (2R)-2-[(S)-[benzyl(hydroxy)amino]-phenylmethyl]pyrrolidine-1-carboxylate has a molecular weight of 382.50 g/mol, XLogP of 5.02, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-[(S)-[benzyl(hydroxy)amino]-phenylmethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 100985094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).