propyl (2S)-1-[(2R)-2-(dibenzylamino)-2-phenylacetyl]pyrrolidine-2-carboxylate

C30H34N2O3 — CID 57386995

IUPACpropyl (2S)-1-[(2R)-2-(dibenzylamino)-2-phenylacetyl]pyrrolidine-2-carboxylate
SMILESCCCOC(=O)[C@@H]1CCCN1C(=O)[C@@H](c1ccccc1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C30H34N2O3/c1-2-21-35-30(34)27-19-12-20-32(27)29(33)28(26-17-10-5-11-18-26)31(22-24-13-6-3-7-14-24)23-25-15-8-4-9-16-25/h3-11,13-18,27-28H,2,12,19-23H2,1H3/t27-,28+/m0/s1
InChIKeyZLSXKYDNMVRQFI-WUFINQPMSA-N
MW470.61 g/mol
LogP5.37
Rot. Bonds10

About propyl (2S)-1-[(2R)-2-(dibenzylamino)-2-phenylacetyl]pyrrolidine-2-carboxylate

propyl (2S)-1-[(2R)-2-(dibenzylamino)-2-phenylacetyl]pyrrolidine-2-carboxylate (PubChem CID 57386995) has the molecular formula C30H34N2O3 and a molecular weight of 470.61 g/mol. Its IUPAC name is propyl (2S)-1-[(2R)-2-(dibenzylamino)-2-phenylacetyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namepropyl (2S)-1-[(2R)-2-(dibenzylamino)-2-phenylacetyl]pyrrolidine-2-carboxylate
PubChem CID57386995
Molecular FormulaC30H34N2O3
Molecular Weight470.61 g/mol
Exact Mass470.26
IUPAC Namepropyl (2S)-1-[(2R)-2-(dibenzylamino)-2-phenylacetyl]pyrrolidine-2-carboxylate
SMILESCCCOC(=O)[C@@H]1CCCN1C(=O)[C@@H](c1ccccc1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C30H34N2O3/c1-2-21-35-30(34)27-19-12-20-32(27)29(33)28(26-17-10-5-11-18-26)31(22-24-13-6-3-7-14-24)23-25-15-8-4-9-16-25/h3-11,13-18,27-28H,2,12,19-23H2,1H3/t27-,28+/m0/s1
InChIKeyZLSXKYDNMVRQFI-WUFINQPMSA-N
XLogP5.37
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.61
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (2S)-1-[(2R)-2-(dibenzylamino)-2-phenylacetyl]pyrrolidine-2-carboxylate
CID 57386993
propan-2-yl (2S)-1-[(2R)-2-(dibenzylamino)-2-phenylacetyl]pyrrolidine-2-carboxylate
CID 57387242
1-O-benzyl 2-O-propyl pyrrolidine-1,2-dicarboxylate
CID 91699700
benzyl (2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carboxylate
CID 13034409
butyl (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidine-2-carboxylate
CID 70812971
pentyl 1-(2-phenylacetyl)pyrrolidine-2-carboxylate
CID 91695537
heptyl 1-(2-phenylacetyl)pyrrolidine-2-carboxylate
CID 91695529
1-[benzyl(propan-2-yl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 61186053
propyl 1-(2-fluorobenzoyl)pyrrolidine-2-carboxylate
CID 91711961
nonyl 1-(3-phenylpropanoyl)pyrrolidine-2-carboxylate
CID 91695582
4-[1-[2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]pyrrolidine-2-carbonyl]oxybutyl 1-[2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]pyrrolidine-2-carboxylate
CID 18720456
methyl 1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carboxylate
CID 61163138

Frequently Asked Questions

What is the IUPAC name of propyl (2S)-1-[(2R)-2-(dibenzylamino)-2-phenylacetyl]pyrrolidine-2-carboxylate?
The IUPAC name of propyl (2S)-1-[(2R)-2-(dibenzylamino)-2-phenylacetyl]pyrrolidine-2-carboxylate (CID 57386995) is propyl (2S)-1-[(2R)-2-(dibenzylamino)-2-phenylacetyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for propyl (2S)-1-[(2R)-2-(dibenzylamino)-2-phenylacetyl]pyrrolidine-2-carboxylate?
The canonical SMILES for propyl (2S)-1-[(2R)-2-(dibenzylamino)-2-phenylacetyl]pyrrolidine-2-carboxylate is CCCOC(=O)[C@@H]1CCCN1C(=O)[C@@H](c1ccccc1)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of propyl (2S)-1-[(2R)-2-(dibenzylamino)-2-phenylacetyl]pyrrolidine-2-carboxylate?
The InChIKey is ZLSXKYDNMVRQFI-WUFINQPMSA-N. The full InChI is InChI=1S/C30H34N2O3/c1-2-21-35-30(34)27-19-12-20-32(27)29(33)28(26-17-10-5-11-18-26)31(22-24-13-6-3-7-14-24)23-25-15-8-4-9-16-25/h3-11,13-18,27-28H,2,12,19-23H2,1H3/t27-,28+/m0/s1.
What are the key properties of propyl (2S)-1-[(2R)-2-(dibenzylamino)-2-phenylacetyl]pyrrolidine-2-carboxylate?
propyl (2S)-1-[(2R)-2-(dibenzylamino)-2-phenylacetyl]pyrrolidine-2-carboxylate has a molecular weight of 470.61 g/mol, XLogP of 5.37, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl (2S)-1-[(2R)-2-(dibenzylamino)-2-phenylacetyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 57386995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).