methyl (4S)-1-(2,2-diphenylacetyl)-4-[[(1R)-2-phenylcyclopropyl]methoxy]pyrrolidine-2-carboxylate

C30H31NO4 — CID 129161561

IUPACmethyl (4S)-1-(2,2-diphenylacetyl)-4-[[(1R)-2-phenylcyclopropyl]methoxy]pyrrolidine-2-carboxylate
SMILESCOC(=O)C1C[C@H](OC[C@@H]2CC2c2ccccc2)CN1C(=O)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H31NO4/c1-34-30(33)27-18-25(35-20-24-17-26(24)21-11-5-2-6-12-21)19-31(27)29(32)28(22-13-7-3-8-14-22)23-15-9-4-10-16-23/h2-16,24-28H,17-20H2,1H3/t24-,25-,26?,27?/m0/s1
InChIKeyJQNVBLQBSBXZGN-SJWXKMTISA-N
MW469.58 g/mol
LogP4.78
Rot. Bonds8

About methyl (4S)-1-(2,2-diphenylacetyl)-4-[[(1R)-2-phenylcyclopropyl]methoxy]pyrrolidine-2-carboxylate

methyl (4S)-1-(2,2-diphenylacetyl)-4-[[(1R)-2-phenylcyclopropyl]methoxy]pyrrolidine-2-carboxylate (PubChem CID 129161561) has the molecular formula C30H31NO4 and a molecular weight of 469.58 g/mol. Its IUPAC name is methyl (4S)-1-(2,2-diphenylacetyl)-4-[[(1R)-2-phenylcyclopropyl]methoxy]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (4S)-1-(2,2-diphenylacetyl)-4-[[(1R)-2-phenylcyclopropyl]methoxy]pyrrolidine-2-carboxylate
PubChem CID129161561
Molecular FormulaC30H31NO4
Molecular Weight469.58 g/mol
Exact Mass469.23
IUPAC Namemethyl (4S)-1-(2,2-diphenylacetyl)-4-[[(1R)-2-phenylcyclopropyl]methoxy]pyrrolidine-2-carboxylate
SMILESCOC(=O)C1C[C@H](OC[C@@H]2CC2c2ccccc2)CN1C(=O)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H31NO4/c1-34-30(33)27-18-25(35-20-24-17-26(24)21-11-5-2-6-12-21)19-31(27)29(32)28(22-13-7-3-8-14-22)23-15-9-4-10-16-23/h2-16,24-28H,17-20H2,1H3/t24-,25-,26?,27?/m0/s1
InChIKeyJQNVBLQBSBXZGN-SJWXKMTISA-N
XLogP4.78
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.58
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethane;methyl 1-(2,2-diphenylacetyl)-4-hydroxypyrrolidine-2-carboxylate
CID 145121615
methyl 4-benzoylsulfanyl-1-(2,2-diphenylacetyl)pyrrolidine-2-carboxylate
CID 123354705
lithium;(2S,4S)-1-(2,2-diphenylacetyl)-4-[methyl(propyl)amino]pyrrolidine-2-carboxylic acid;methyl (2S,4S)-1-(2,2-diphenylacetyl)-4-[methyl(propyl)amino]pyrrolidine-2-carboxylate;hydroxide;hydrate
CID 160578062
methyl 1-(2,2-diphenylacetyl)-4-[methyl(4-phenylbutyl)amino]pyrrolidine-2-carboxylate
CID 123610016
lithium;(2S,4S)-1-(2,2-diphenylacetyl)-4-(2-phenylethylamino)pyrrolidine-2-carboxylic acid;methane;methyl (2S,4S)-1-(2,2-diphenylacetyl)-4-(2-phenylethylamino)pyrrolidine-2-carboxylate;hydroxide;hydrate
CID 160947107
methyl (2S,4S)-4-(benzylsulfanylmethyl)-1-(2,2-diphenylacetyl)pyrrolidine-2-carboxylate;methyl (2S,4S)-4-(benzylsulfonylmethyl)-1-(2,2-diphenylacetyl)pyrrolidine-2-carboxylate
CID 161295007
methyl (4S)-1-(2,2-diphenylacetyl)-4-[[(E)-3-phenylprop-2-enoyl]amino]pyrrolidine-2-carboxylate
CID 129035864
1-O-tert-butyl 2-O-methyl (2S)-4-phenylmethoxypiperidine-1,2-dicarboxylate;2,2-diphenylacetic acid;methyl (2S)-1-(2,2-diphenylacetyl)-4-phenylmethoxypiperidine-2-carboxylate
CID 158196094
methyl 4-hydroxy-1-(2-methoxy-2-phenylacetyl)pyrrolidine-2-carboxylate
CID 115971364
methyl 4-ethoxy-1-(2-phenylethanimidoyl)pyrrolidine-2-carboxylate
CID 123225669
[(1S)-1-cyclohexyl-2-[(4R)-2-methoxycarbonyl-4-(3-phenylmethoxypropoxy)pyrrolidin-1-yl]-2-oxoethyl]azanium
CID 59917306
(2S,4S)-1-(2,2-diphenylacetyl)-4-(3-phenylpropoxy)pyrrolidine-2-carboxylic acid;2-[(2S,4S)-1-(2,2-diphenylacetyl)-4-(3-phenylpropoxy)pyrrolidin-2-yl]-N,N-dimethyl-2-oxoethanesulfonamide;[methyl(sulfamoyl)amino]methane
CID 159365253

Frequently Asked Questions

What is the IUPAC name of methyl (4S)-1-(2,2-diphenylacetyl)-4-[[(1R)-2-phenylcyclopropyl]methoxy]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (4S)-1-(2,2-diphenylacetyl)-4-[[(1R)-2-phenylcyclopropyl]methoxy]pyrrolidine-2-carboxylate (CID 129161561) is methyl (4S)-1-(2,2-diphenylacetyl)-4-[[(1R)-2-phenylcyclopropyl]methoxy]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (4S)-1-(2,2-diphenylacetyl)-4-[[(1R)-2-phenylcyclopropyl]methoxy]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (4S)-1-(2,2-diphenylacetyl)-4-[[(1R)-2-phenylcyclopropyl]methoxy]pyrrolidine-2-carboxylate is COC(=O)C1C[C@H](OC[C@@H]2CC2c2ccccc2)CN1C(=O)C(c1ccccc1)c1ccccc1.
What is the InChIKey of methyl (4S)-1-(2,2-diphenylacetyl)-4-[[(1R)-2-phenylcyclopropyl]methoxy]pyrrolidine-2-carboxylate?
The InChIKey is JQNVBLQBSBXZGN-SJWXKMTISA-N. The full InChI is InChI=1S/C30H31NO4/c1-34-30(33)27-18-25(35-20-24-17-26(24)21-11-5-2-6-12-21)19-31(27)29(32)28(22-13-7-3-8-14-22)23-15-9-4-10-16-23/h2-16,24-28H,17-20H2,1H3/t24-,25-,26?,27?/m0/s1.
What are the key properties of methyl (4S)-1-(2,2-diphenylacetyl)-4-[[(1R)-2-phenylcyclopropyl]methoxy]pyrrolidine-2-carboxylate?
methyl (4S)-1-(2,2-diphenylacetyl)-4-[[(1R)-2-phenylcyclopropyl]methoxy]pyrrolidine-2-carboxylate has a molecular weight of 469.58 g/mol, XLogP of 4.78, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S)-1-(2,2-diphenylacetyl)-4-[[(1R)-2-phenylcyclopropyl]methoxy]pyrrolidine-2-carboxylate is sourced from PubChem (CID 129161561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).