methyl (2S,4S)-4-(2-methoxypropanoyloxy)-1-[(1S)-1-phenylethyl]pyrrolidine-2-carboxylate

C18H25NO5 — CID 10860635

IUPACmethyl (2S,4S)-4-(2-methoxypropanoyloxy)-1-[(1S)-1-phenylethyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](OC(=O)C(C)OC)CN1[C@@H](C)c1ccccc1
InChIInChI=1S/C18H25NO5/c1-12(14-8-6-5-7-9-14)19-11-15(10-16(19)18(21)23-4)24-17(20)13(2)22-3/h5-9,12-13,15-16H,10-11H2,1-4H3/t12-,13?,15-,16-/m0/s1
InChIKeyVSUXKRXYBIUHNH-DXSPHCOUSA-N
MW335.40 g/mol
LogP1.94
Rot. Bonds6

About methyl (2S,4S)-4-(2-methoxypropanoyloxy)-1-[(1S)-1-phenylethyl]pyrrolidine-2-carboxylate

methyl (2S,4S)-4-(2-methoxypropanoyloxy)-1-[(1S)-1-phenylethyl]pyrrolidine-2-carboxylate (PubChem CID 10860635) has the molecular formula C18H25NO5 and a molecular weight of 335.40 g/mol. Its IUPAC name is methyl (2S,4S)-4-(2-methoxypropanoyloxy)-1-[(1S)-1-phenylethyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4S)-4-(2-methoxypropanoyloxy)-1-[(1S)-1-phenylethyl]pyrrolidine-2-carboxylate
PubChem CID10860635
Molecular FormulaC18H25NO5
Molecular Weight335.40 g/mol
Exact Mass335.17
IUPAC Namemethyl (2S,4S)-4-(2-methoxypropanoyloxy)-1-[(1S)-1-phenylethyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](OC(=O)C(C)OC)CN1[C@@H](C)c1ccccc1
InChIInChI=1S/C18H25NO5/c1-12(14-8-6-5-7-9-14)19-11-15(10-16(19)18(21)23-4)24-17(20)13(2)22-3/h5-9,12-13,15-16H,10-11H2,1-4H3/t12-,13?,15-,16-/m0/s1
InChIKeyVSUXKRXYBIUHNH-DXSPHCOUSA-N
XLogP1.94
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-hydroxy-1-(1-phenylethyl)pyrrolidine-2-carboxylate
CID 85397681
dimethyl (2R,4S)-1-(1-phenylethyl)azetidine-2,4-dicarboxylate
CID 54060167
methyl 1-[(1R)-1-phenylethyl]azetidine-2-carboxylate
CID 21308203
methyl (2S)-1-[(1S)-1-phenylethyl]pyrrolidine-2-carboxylate
CID 11234448
methyl (2S,3S)-2,3-dihydroxy-3-[(2S)-1-[(1R)-1-phenylethyl]aziridin-2-yl]propanoate
CID 138966686
methyl 5-hydroxy-1-(1-phenylethyl)pyrrolidine-3-carboxylate
CID 123693997
1-(1-phenylethyl)aziridine-2-carboxamide
CID 3891776
[(1R)-1-phenylethyl] (2R)-1-[(1R)-1-phenylethyl]aziridine-2-carboxylate
CID 134939139
tert-butyl 1-[(1S)-1-phenylethyl]aziridine-2-carboxylate
CID 101000098
2-methyl-1-[(2S)-1-[(1S)-1-phenylethyl]aziridin-2-yl]propan-1-one
CID 131856193
2-methyl-1-[(2S)-1-[(1R)-1-phenylethyl]aziridin-2-yl]propan-1-one
CID 10965971
(2R)-N-methoxy-N-methyl-1-[(1R)-1-phenylethyl]aziridine-2-carboxamide
CID 102402921

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4S)-4-(2-methoxypropanoyloxy)-1-[(1S)-1-phenylethyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4S)-4-(2-methoxypropanoyloxy)-1-[(1S)-1-phenylethyl]pyrrolidine-2-carboxylate (CID 10860635) is methyl (2S,4S)-4-(2-methoxypropanoyloxy)-1-[(1S)-1-phenylethyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4S)-4-(2-methoxypropanoyloxy)-1-[(1S)-1-phenylethyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4S)-4-(2-methoxypropanoyloxy)-1-[(1S)-1-phenylethyl]pyrrolidine-2-carboxylate is COC(=O)[C@@H]1C[C@H](OC(=O)C(C)OC)CN1[C@@H](C)c1ccccc1.
What is the InChIKey of methyl (2S,4S)-4-(2-methoxypropanoyloxy)-1-[(1S)-1-phenylethyl]pyrrolidine-2-carboxylate?
The InChIKey is VSUXKRXYBIUHNH-DXSPHCOUSA-N. The full InChI is InChI=1S/C18H25NO5/c1-12(14-8-6-5-7-9-14)19-11-15(10-16(19)18(21)23-4)24-17(20)13(2)22-3/h5-9,12-13,15-16H,10-11H2,1-4H3/t12-,13?,15-,16-/m0/s1.
What are the key properties of methyl (2S,4S)-4-(2-methoxypropanoyloxy)-1-[(1S)-1-phenylethyl]pyrrolidine-2-carboxylate?
methyl (2S,4S)-4-(2-methoxypropanoyloxy)-1-[(1S)-1-phenylethyl]pyrrolidine-2-carboxylate has a molecular weight of 335.40 g/mol, XLogP of 1.94, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4S)-4-(2-methoxypropanoyloxy)-1-[(1S)-1-phenylethyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 10860635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).