ethyl 3-[[(2R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(phenylmethoxymethoxy)pyrrolidin-2-yl]methoxy]pyridine-2-carboxylate

C26H34N2O7 — CID 66962068

IUPACethyl 3-[[(2R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(phenylmethoxymethoxy)pyrrolidin-2-yl]methoxy]pyridine-2-carboxylate
SMILESCCOC(=O)c1ncccc1OC[C@H]1C[C@@H](OCOCc2ccccc2)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C26H34N2O7/c1-5-32-24(29)23-22(12-9-13-27-23)33-17-20-14-21(15-28(20)25(30)35-26(2,3)4)34-18-31-16-19-10-7-6-8-11-19/h6-13,20-21H,5,14-18H2,1-4H3/t20-,21-/m1/s1
InChIKeyXTEQFDZNRWIZCF-NHCUHLMSSA-N
MW486.57 g/mol
LogP4.21
Rot. Bonds10

About ethyl 3-[[(2R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(phenylmethoxymethoxy)pyrrolidin-2-yl]methoxy]pyridine-2-carboxylate

ethyl 3-[[(2R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(phenylmethoxymethoxy)pyrrolidin-2-yl]methoxy]pyridine-2-carboxylate (PubChem CID 66962068) has the molecular formula C26H34N2O7 and a molecular weight of 486.57 g/mol. Its IUPAC name is ethyl 3-[[(2R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(phenylmethoxymethoxy)pyrrolidin-2-yl]methoxy]pyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[[(2R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(phenylmethoxymethoxy)pyrrolidin-2-yl]methoxy]pyridine-2-carboxylate
PubChem CID66962068
Molecular FormulaC26H34N2O7
Molecular Weight486.57 g/mol
Exact Mass486.24
IUPAC Nameethyl 3-[[(2R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(phenylmethoxymethoxy)pyrrolidin-2-yl]methoxy]pyridine-2-carboxylate
SMILESCCOC(=O)c1ncccc1OC[C@H]1C[C@@H](OCOCc2ccccc2)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C26H34N2O7/c1-5-32-24(29)23-22(12-9-13-27-23)33-17-20-14-21(15-28(20)25(30)35-26(2,3)4)34-18-31-16-19-10-7-6-8-11-19/h6-13,20-21H,5,14-18H2,1-4H3/t20-,21-/m1/s1
InChIKeyXTEQFDZNRWIZCF-NHCUHLMSSA-N
XLogP4.21
TPSA96.42 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.57
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (2S,4R)-4-methyl-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate
CID 130998757
tert-butyl 2-(hydroxymethyl)-4-phenylmethoxypyrrolidine-1-carboxylate
CID 14821718
tert-butyl (2R,4R)-2-(fluoromethyl)-4-phenylmethoxypyrrolidine-1-carboxylate
CID 164780190
tert-butyl (2R,4S)-2-[[3-[(2R)-1-hydroxypropan-2-yl]oxy-2-methoxycarbonyl-5-methylphenoxy]methyl]-4-phenylmethoxypyrrolidine-1-carboxylate
CID 169246190
tert-butyl 4-ethoxy-2-(trityloxymethyl)pyrrolidine-1-carboxylate
CID 67293970
tert-butyl (2R,4S)-4-phenylmethoxy-2-[(2,2,7-trimethyl-4-oxo-1,3-benzodioxin-5-yl)oxymethyl]pyrrolidine-1-carboxylate
CID 169246044
1-O-tert-butyl 2-O-ethyl 4-(phenylmethoxymethyl)pyrrolidine-1,2-dicarboxylate
CID 156522640
tert-butyl (2R)-2-[(2-carbamoyl-3-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate
CID 66961823
tert-butyl (2R,4S)-2-[[4-fluoro-2-methoxycarbonyl-5-methyl-3-[(2R)-1-oxopropan-2-yl]oxyphenoxy]methyl]-4-phenylmethoxypyrrolidine-1-carboxylate
CID 169246140
ethyl 3-(cyclopropylmethoxy)pyridine-2-carboxylate
CID 133080995
1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2-phenylmethoxyethoxy)pyrrolidine-2-carboxylic acid
CID 20752373
7-O-tert-butyl 1-O-ethyl 2-(4-cyclopropyloxyphenyl)-3-oxo-6-(phenylmethoxymethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1,7-dicarboxylate
CID 163257028

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[(2R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(phenylmethoxymethoxy)pyrrolidin-2-yl]methoxy]pyridine-2-carboxylate?
The IUPAC name of ethyl 3-[[(2R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(phenylmethoxymethoxy)pyrrolidin-2-yl]methoxy]pyridine-2-carboxylate (CID 66962068) is ethyl 3-[[(2R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(phenylmethoxymethoxy)pyrrolidin-2-yl]methoxy]pyridine-2-carboxylate.
What is the SMILES notation for ethyl 3-[[(2R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(phenylmethoxymethoxy)pyrrolidin-2-yl]methoxy]pyridine-2-carboxylate?
The canonical SMILES for ethyl 3-[[(2R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(phenylmethoxymethoxy)pyrrolidin-2-yl]methoxy]pyridine-2-carboxylate is CCOC(=O)c1ncccc1OC[C@H]1C[C@@H](OCOCc2ccccc2)CN1C(=O)OC(C)(C)C.
What is the InChIKey of ethyl 3-[[(2R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(phenylmethoxymethoxy)pyrrolidin-2-yl]methoxy]pyridine-2-carboxylate?
The InChIKey is XTEQFDZNRWIZCF-NHCUHLMSSA-N. The full InChI is InChI=1S/C26H34N2O7/c1-5-32-24(29)23-22(12-9-13-27-23)33-17-20-14-21(15-28(20)25(30)35-26(2,3)4)34-18-31-16-19-10-7-6-8-11-19/h6-13,20-21H,5,14-18H2,1-4H3/t20-,21-/m1/s1.
What are the key properties of ethyl 3-[[(2R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(phenylmethoxymethoxy)pyrrolidin-2-yl]methoxy]pyridine-2-carboxylate?
ethyl 3-[[(2R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(phenylmethoxymethoxy)pyrrolidin-2-yl]methoxy]pyridine-2-carboxylate has a molecular weight of 486.57 g/mol, XLogP of 4.21, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[(2R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(phenylmethoxymethoxy)pyrrolidin-2-yl]methoxy]pyridine-2-carboxylate is sourced from PubChem (CID 66962068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).