tert-butyl (2R,4S)-2-(3-ethoxy-3-oxopropyl)-4-phenoxypyrrolidine-1-carboxylate

C20H29NO5 — CID 167229169

IUPACtert-butyl (2R,4S)-2-(3-ethoxy-3-oxopropyl)-4-phenoxypyrrolidine-1-carboxylate
SMILESCCOC(=O)CC[C@@H]1C[C@H](Oc2ccccc2)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C20H29NO5/c1-5-24-18(22)12-11-15-13-17(25-16-9-7-6-8-10-16)14-21(15)19(23)26-20(2,3)4/h6-10,15,17H,5,11-14H2,1-4H3/t15-,17+/m1/s1
InChIKeyLOAQSMJQPSPNNM-WBVHZDCISA-N
MW363.45 g/mol
LogP3.79
Rot. Bonds6

About tert-butyl (2R,4S)-2-(3-ethoxy-3-oxopropyl)-4-phenoxypyrrolidine-1-carboxylate

tert-butyl (2R,4S)-2-(3-ethoxy-3-oxopropyl)-4-phenoxypyrrolidine-1-carboxylate (PubChem CID 167229169) has the molecular formula C20H29NO5 and a molecular weight of 363.45 g/mol. Its IUPAC name is tert-butyl (2R,4S)-2-(3-ethoxy-3-oxopropyl)-4-phenoxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,4S)-2-(3-ethoxy-3-oxopropyl)-4-phenoxypyrrolidine-1-carboxylate
PubChem CID167229169
Molecular FormulaC20H29NO5
Molecular Weight363.45 g/mol
Exact Mass363.20
IUPAC Nametert-butyl (2R,4S)-2-(3-ethoxy-3-oxopropyl)-4-phenoxypyrrolidine-1-carboxylate
SMILESCCOC(=O)CC[C@@H]1C[C@H](Oc2ccccc2)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C20H29NO5/c1-5-24-18(22)12-11-15-13-17(25-16-9-7-6-8-10-16)14-21(15)19(23)26-20(2,3)4/h6-10,15,17H,5,11-14H2,1-4H3/t15-,17+/m1/s1
InChIKeyLOAQSMJQPSPNNM-WBVHZDCISA-N
XLogP3.79
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.45
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl (2R,4R)-4-(3-chlorophenoxy)-2-(3-ethoxy-3-oxopropyl)pyrrolidine-1-carboxylate
CID 167228935
tert-butyl (2R,4S)-2-(3-hydroxypropyl)-4-phenoxypyrrolidine-1-carboxylate
CID 59838259
tert-butyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(3-ethoxy-3-oxopropyl)pyrrolidine-1-carboxylate
CID 10621099
(2R,4R)-4-(4-ethoxycarbonylphenoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 98006996
tert-butyl 2-[(4-methoxycarbonylphenoxy)methyl]-4-phenoxypyrrolidine-1-carboxylate
CID 67405693
(2S,4R)-4-(3-ethoxycarbonylphenoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 98007063
2-O-benzyl 1-O-tert-butyl (2S)-4-phenoxypyrrolidine-1,2-dicarboxylate
CID 91327713
1-O-tert-butyl 2-O-methyl (2R,4S)-4-phenoxypyrrolidine-1,2-dicarboxylate
CID 10639494
tert-butyl 2-(3-ethoxy-3-oxopropyl)-5-methylsulfonyloxypiperidine-1-carboxylate
CID 87332483
tert-butyl (2S,4R)-4-(3-aminophenoxy)-2-[(3-aminophenoxy)methyl]pyrrolidine-1-carboxylate
CID 90179003
tert-butyl (2S,4S)-2-(hydroxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate
CID 156773924
(2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(4-propylphenoxy)pyrrolidine-2-carboxylic acid
CID 56831487

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,4S)-2-(3-ethoxy-3-oxopropyl)-4-phenoxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,4S)-2-(3-ethoxy-3-oxopropyl)-4-phenoxypyrrolidine-1-carboxylate (CID 167229169) is tert-butyl (2R,4S)-2-(3-ethoxy-3-oxopropyl)-4-phenoxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,4S)-2-(3-ethoxy-3-oxopropyl)-4-phenoxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,4S)-2-(3-ethoxy-3-oxopropyl)-4-phenoxypyrrolidine-1-carboxylate is CCOC(=O)CC[C@@H]1C[C@H](Oc2ccccc2)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R,4S)-2-(3-ethoxy-3-oxopropyl)-4-phenoxypyrrolidine-1-carboxylate?
The InChIKey is LOAQSMJQPSPNNM-WBVHZDCISA-N. The full InChI is InChI=1S/C20H29NO5/c1-5-24-18(22)12-11-15-13-17(25-16-9-7-6-8-10-16)14-21(15)19(23)26-20(2,3)4/h6-10,15,17H,5,11-14H2,1-4H3/t15-,17+/m1/s1.
What are the key properties of tert-butyl (2R,4S)-2-(3-ethoxy-3-oxopropyl)-4-phenoxypyrrolidine-1-carboxylate?
tert-butyl (2R,4S)-2-(3-ethoxy-3-oxopropyl)-4-phenoxypyrrolidine-1-carboxylate has a molecular weight of 363.45 g/mol, XLogP of 3.79, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,4S)-2-(3-ethoxy-3-oxopropyl)-4-phenoxypyrrolidine-1-carboxylate is sourced from PubChem (CID 167229169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).