methyl (2S)-4-prop-2-ynoxy-1-tritylpyrrolidine-2-carboxylate

C28H27NO3 — CID 134940231

IUPACmethyl (2S)-4-prop-2-ynoxy-1-tritylpyrrolidine-2-carboxylate
SMILESC#CCOC1C[C@@H](C(=O)OC)N(C(c2ccccc2)(c2ccccc2)c2ccccc2)C1
InChIInChI=1S/C28H27NO3/c1-3-19-32-25-20-26(27(30)31-2)29(21-25)28(22-13-7-4-8-14-22,23-15-9-5-10-16-23)24-17-11-6-12-18-24/h1,4-18,25-26H,19-21H2,2H3/t25?,26-/m0/s1
InChIKeyMKMQVYHBTYPZPF-AMVUTOCUSA-N
MW425.53 g/mol
LogP4.24
Rot. Bonds7

About methyl (2S)-4-prop-2-ynoxy-1-tritylpyrrolidine-2-carboxylate

methyl (2S)-4-prop-2-ynoxy-1-tritylpyrrolidine-2-carboxylate (PubChem CID 134940231) has the molecular formula C28H27NO3 and a molecular weight of 425.53 g/mol. Its IUPAC name is methyl (2S)-4-prop-2-ynoxy-1-tritylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-4-prop-2-ynoxy-1-tritylpyrrolidine-2-carboxylate
PubChem CID134940231
Molecular FormulaC28H27NO3
Molecular Weight425.53 g/mol
Exact Mass425.20
IUPAC Namemethyl (2S)-4-prop-2-ynoxy-1-tritylpyrrolidine-2-carboxylate
SMILESC#CCOC1C[C@@H](C(=O)OC)N(C(c2ccccc2)(c2ccccc2)c2ccccc2)C1
InChIInChI=1S/C28H27NO3/c1-3-19-32-25-20-26(27(30)31-2)29(21-25)28(22-13-7-4-8-14-22,23-15-9-5-10-16-23)24-17-11-6-12-18-24/h1,4-18,25-26H,19-21H2,2H3/t25?,26-/m0/s1
InChIKeyMKMQVYHBTYPZPF-AMVUTOCUSA-N
XLogP4.24
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

methyl (2R,3S,4R)-3-fluoro-4-hydroxy-1-(9-phenylfluoren-9-yl)pyrrolidine-2-carboxylate
CID 139427147
(S)-Methyl 1-tritylpyrrolidine-2-carboxylate
CID 11337721
(2S,4S)-1-(2,2-diphenylacetyl)-4-(3-phenylprop-2-ynoxy)pyrrolidine-2-carboxylic acid
CID 89677797
methyl (2S,4S)-4-fluoro-1-tritylpyrrolidine-2-carboxylate
CID 135012665
methyl (2S)-1-(1,2-diphenylethyl)pyrrolidine-2-carboxylate
CID 102263792
Trityl-L-Proline
CID 7317450
ethyl (2R,3S)-3-benzyl-1-[(1R)-1-phenylethyl]pyrrolidine-2-carboxylate
CID 11439134
(2S,4R)-1-Benzyl-4-hydroxy-pyrrolidine-2-carboxylic acid ethyl ester
CID 23248557
methyl (2R,3S,4S)-3-fluoro-4-hydroxy-1-(9-phenylfluoren-9-yl)pyrrolidine-2-carboxylate
CID 139427185
methyl (2S,3R,4R)-3-fluoro-4-hydroxy-1-(9-phenylfluoren-9-yl)pyrrolidine-2-carboxylate
CID 169202202
methyl (2S,3R,4S)-3-fluoro-4-hydroxy-1-(9-phenylfluoren-9-yl)pyrrolidine-2-carboxylate
CID 169202273
Methyl 1-tritylpyrrolidine-2-carboxylate
CID 273737

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-4-prop-2-ynoxy-1-tritylpyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S)-4-prop-2-ynoxy-1-tritylpyrrolidine-2-carboxylate (CID 134940231) is methyl (2S)-4-prop-2-ynoxy-1-tritylpyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S)-4-prop-2-ynoxy-1-tritylpyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S)-4-prop-2-ynoxy-1-tritylpyrrolidine-2-carboxylate is C#CCOC1C[C@@H](C(=O)OC)N(C(c2ccccc2)(c2ccccc2)c2ccccc2)C1.
What is the InChIKey of methyl (2S)-4-prop-2-ynoxy-1-tritylpyrrolidine-2-carboxylate?
The InChIKey is MKMQVYHBTYPZPF-AMVUTOCUSA-N. The full InChI is InChI=1S/C28H27NO3/c1-3-19-32-25-20-26(27(30)31-2)29(21-25)28(22-13-7-4-8-14-22,23-15-9-5-10-16-23)24-17-11-6-12-18-24/h1,4-18,25-26H,19-21H2,2H3/t25?,26-/m0/s1.
What are the key properties of methyl (2S)-4-prop-2-ynoxy-1-tritylpyrrolidine-2-carboxylate?
methyl (2S)-4-prop-2-ynoxy-1-tritylpyrrolidine-2-carboxylate has a molecular weight of 425.53 g/mol, XLogP of 4.24, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-4-prop-2-ynoxy-1-tritylpyrrolidine-2-carboxylate is sourced from PubChem (CID 134940231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).