tert-butyl (2S,4S)-2-[(4-ethoxycarbonylphenoxy)methyl]-4-(hydroxymethyl)pyrrolidine-1-carboxylate

C20H29NO6 — CID 71189053

IUPACtert-butyl (2S,4S)-2-[(4-ethoxycarbonylphenoxy)methyl]-4-(hydroxymethyl)pyrrolidine-1-carboxylate
SMILESCCOC(=O)c1ccc(OC[C@@H]2C[C@H](CO)CN2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C20H29NO6/c1-5-25-18(23)15-6-8-17(9-7-15)26-13-16-10-14(12-22)11-21(16)19(24)27-20(2,3)4/h6-9,14,16,22H,5,10-13H2,1-4H3/t14-,16-/m0/s1
InChIKeyMUBSEEPHHXCCHQ-HOCLYGCPSA-N
MW379.45 g/mol
LogP2.86
Rot. Bonds6

About tert-butyl (2S,4S)-2-[(4-ethoxycarbonylphenoxy)methyl]-4-(hydroxymethyl)pyrrolidine-1-carboxylate

tert-butyl (2S,4S)-2-[(4-ethoxycarbonylphenoxy)methyl]-4-(hydroxymethyl)pyrrolidine-1-carboxylate (PubChem CID 71189053) has the molecular formula C20H29NO6 and a molecular weight of 379.45 g/mol. Its IUPAC name is tert-butyl (2S,4S)-2-[(4-ethoxycarbonylphenoxy)methyl]-4-(hydroxymethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4S)-2-[(4-ethoxycarbonylphenoxy)methyl]-4-(hydroxymethyl)pyrrolidine-1-carboxylate
PubChem CID71189053
Molecular FormulaC20H29NO6
Molecular Weight379.45 g/mol
Exact Mass379.20
IUPAC Nametert-butyl (2S,4S)-2-[(4-ethoxycarbonylphenoxy)methyl]-4-(hydroxymethyl)pyrrolidine-1-carboxylate
SMILESCCOC(=O)c1ccc(OC[C@@H]2C[C@H](CO)CN2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C20H29NO6/c1-5-25-18(23)15-6-8-17(9-7-15)26-13-16-10-14(12-22)11-21(16)19(24)27-20(2,3)4/h6-9,14,16,22H,5,10-13H2,1-4H3/t14-,16-/m0/s1
InChIKeyMUBSEEPHHXCCHQ-HOCLYGCPSA-N
XLogP2.86
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.45
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 2-[(4-methoxycarbonylphenoxy)methyl]-4-phenoxypyrrolidine-1-carboxylate
CID 67405693
tert-butyl (2S,4S)-4-amino-2-[[4-[(dimethylamino)methyl]phenoxy]methyl]pyrrolidine-1-carboxylate
CID 142325511
tert-butyl (2R,4S)-4-hydroxy-2-(phenoxymethyl)pyrrolidine-1-carboxylate
CID 70266467
(2R,4R)-4-(4-ethoxycarbonylphenoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 98006996
tert-butyl 3-[(4-ethoxycarbonylphenyl)methyl]azetidine-1-carboxylate
CID 90376661
benzyl (2S,4S)-2-[(4-ethoxycarbonylphenoxy)methyl]-4-formyloxypyrrolidine-1-carboxylate;benzyl (2S,4S)-2-[(4-ethoxycarbonylphenoxy)methyl]-4-hydroxypyrrolidine-1-carboxylate
CID 157435768
tert-butyl (2S,4R)-4-(3-aminophenoxy)-2-[(3-aminophenoxy)methyl]pyrrolidine-1-carboxylate
CID 90179003
tert-butyl (2S,4R)-2-(hydroxymethyl)-4-propylpyrrolidine-1-carboxylate
CID 11085987
tert-butyl 4-[(2-aminoacetyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[(4-phenylphenoxy)methyl]pyrrolidine-1-carboxylate
CID 22458710
tert-butyl (2R,4R)-4-azido-2-[(4-fluorophenoxy)methyl]pyrrolidine-1-carboxylate
CID 86635158
tert-butyl (2S,4R)-2-(hydroxymethyl)-4-[2-[3-[2-[(3R,5S)-5-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]acetyl]phenyl]-2-oxoethyl]pyrrolidine-1-carboxylate
CID 159993094
tert-butyl 2-[[4-(4-methylphenoxy)phenoxy]methyl]pyrrolidine-1-carboxylate
CID 68999157

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4S)-2-[(4-ethoxycarbonylphenoxy)methyl]-4-(hydroxymethyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4S)-2-[(4-ethoxycarbonylphenoxy)methyl]-4-(hydroxymethyl)pyrrolidine-1-carboxylate (CID 71189053) is tert-butyl (2S,4S)-2-[(4-ethoxycarbonylphenoxy)methyl]-4-(hydroxymethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4S)-2-[(4-ethoxycarbonylphenoxy)methyl]-4-(hydroxymethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4S)-2-[(4-ethoxycarbonylphenoxy)methyl]-4-(hydroxymethyl)pyrrolidine-1-carboxylate is CCOC(=O)c1ccc(OC[C@@H]2C[C@H](CO)CN2C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl (2S,4S)-2-[(4-ethoxycarbonylphenoxy)methyl]-4-(hydroxymethyl)pyrrolidine-1-carboxylate?
The InChIKey is MUBSEEPHHXCCHQ-HOCLYGCPSA-N. The full InChI is InChI=1S/C20H29NO6/c1-5-25-18(23)15-6-8-17(9-7-15)26-13-16-10-14(12-22)11-21(16)19(24)27-20(2,3)4/h6-9,14,16,22H,5,10-13H2,1-4H3/t14-,16-/m0/s1.
What are the key properties of tert-butyl (2S,4S)-2-[(4-ethoxycarbonylphenoxy)methyl]-4-(hydroxymethyl)pyrrolidine-1-carboxylate?
tert-butyl (2S,4S)-2-[(4-ethoxycarbonylphenoxy)methyl]-4-(hydroxymethyl)pyrrolidine-1-carboxylate has a molecular weight of 379.45 g/mol, XLogP of 2.86, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4S)-2-[(4-ethoxycarbonylphenoxy)methyl]-4-(hydroxymethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 71189053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).