methyl (2R,3R,4R,5R)-3,4-diamino-5-phenylpyrrolidine-2-carboxylate

C12H17N3O2 — CID 134967257

IUPACmethyl (2R,3R,4R,5R)-3,4-diamino-5-phenylpyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1N[C@H](c2ccccc2)[C@H](N)[C@H]1N
InChIInChI=1S/C12H17N3O2/c1-17-12(16)11-9(14)8(13)10(15-11)7-5-3-2-4-6-7/h2-6,8-11,15H,13-14H2,1H3/t8-,9-,10-,11-/m1/s1
InChIKeyVSLDTIMSYIHFTC-GWOFURMSSA-N
MW235.29 g/mol
LogP-0.47
Rot. Bonds2

About methyl (2R,3R,4R,5R)-3,4-diamino-5-phenylpyrrolidine-2-carboxylate

methyl (2R,3R,4R,5R)-3,4-diamino-5-phenylpyrrolidine-2-carboxylate (PubChem CID 134967257) has the molecular formula C12H17N3O2 and a molecular weight of 235.29 g/mol. Its IUPAC name is methyl (2R,3R,4R,5R)-3,4-diamino-5-phenylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3R,4R,5R)-3,4-diamino-5-phenylpyrrolidine-2-carboxylate
PubChem CID134967257
Molecular FormulaC12H17N3O2
Molecular Weight235.29 g/mol
Exact Mass235.13
IUPAC Namemethyl (2R,3R,4R,5R)-3,4-diamino-5-phenylpyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1N[C@H](c2ccccc2)[C@H](N)[C@H]1N
InChIInChI=1S/C12H17N3O2/c1-17-12(16)11-9(14)8(13)10(15-11)7-5-3-2-4-6-7/h2-6,8-11,15H,13-14H2,1H3/t8-,9-,10-,11-/m1/s1
InChIKeyVSLDTIMSYIHFTC-GWOFURMSSA-N
XLogP-0.47
TPSA90.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 5-0.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2R,3R,4R,5R)-3,4-diamino-5-phenylpyrrolidine-2-carboxylate?
The IUPAC name of methyl (2R,3R,4R,5R)-3,4-diamino-5-phenylpyrrolidine-2-carboxylate (CID 134967257) is methyl (2R,3R,4R,5R)-3,4-diamino-5-phenylpyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2R,3R,4R,5R)-3,4-diamino-5-phenylpyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2R,3R,4R,5R)-3,4-diamino-5-phenylpyrrolidine-2-carboxylate is COC(=O)[C@@H]1N[C@H](c2ccccc2)[C@H](N)[C@H]1N.
What is the InChIKey of methyl (2R,3R,4R,5R)-3,4-diamino-5-phenylpyrrolidine-2-carboxylate?
The InChIKey is VSLDTIMSYIHFTC-GWOFURMSSA-N. The full InChI is InChI=1S/C12H17N3O2/c1-17-12(16)11-9(14)8(13)10(15-11)7-5-3-2-4-6-7/h2-6,8-11,15H,13-14H2,1H3/t8-,9-,10-,11-/m1/s1.
What are the key properties of methyl (2R,3R,4R,5R)-3,4-diamino-5-phenylpyrrolidine-2-carboxylate?
methyl (2R,3R,4R,5R)-3,4-diamino-5-phenylpyrrolidine-2-carboxylate has a molecular weight of 235.29 g/mol, XLogP of -0.47, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3R,4R,5R)-3,4-diamino-5-phenylpyrrolidine-2-carboxylate is sourced from PubChem (CID 134967257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).