tert-butyl (2S)-2-[[(E)-4-(4-methoxyphenyl)but-3-en-2-yl]oxymethyl]pyrrolidine-1-carboxylate

C21H31NO4 — CID 135027771

IUPACtert-butyl (2S)-2-[[(E)-4-(4-methoxyphenyl)but-3-en-2-yl]oxymethyl]pyrrolidine-1-carboxylate
SMILESCOc1ccc(/C=C/C(C)OC[C@@H]2CCCN2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C21H31NO4/c1-16(8-9-17-10-12-19(24-5)13-11-17)25-15-18-7-6-14-22(18)20(23)26-21(2,3)4/h8-13,16,18H,6-7,14-15H2,1-5H3/b9-8+/t16?,18-/m0/s1
InChIKeyIQICYWJLXXOUIO-FOTZMCAZSA-N
MW361.48 g/mol
LogP4.51
Rot. Bonds6

About tert-butyl (2S)-2-[[(E)-4-(4-methoxyphenyl)but-3-en-2-yl]oxymethyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[[(E)-4-(4-methoxyphenyl)but-3-en-2-yl]oxymethyl]pyrrolidine-1-carboxylate (PubChem CID 135027771) has the molecular formula C21H31NO4 and a molecular weight of 361.48 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[(E)-4-(4-methoxyphenyl)but-3-en-2-yl]oxymethyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[(E)-4-(4-methoxyphenyl)but-3-en-2-yl]oxymethyl]pyrrolidine-1-carboxylate
PubChem CID135027771
Molecular FormulaC21H31NO4
Molecular Weight361.48 g/mol
Exact Mass361.23
IUPAC Nametert-butyl (2S)-2-[[(E)-4-(4-methoxyphenyl)but-3-en-2-yl]oxymethyl]pyrrolidine-1-carboxylate
SMILESCOc1ccc(/C=C/C(C)OC[C@@H]2CCCN2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C21H31NO4/c1-16(8-9-17-10-12-19(24-5)13-11-17)25-15-18-7-6-14-22(18)20(23)26-21(2,3)4/h8-13,16,18H,6-7,14-15H2,1-5H3/b9-8+/t16?,18-/m0/s1
InChIKeyIQICYWJLXXOUIO-FOTZMCAZSA-N
XLogP4.51
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.48
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 2-[2-(4-methoxyphenyl)-2-oxoethyl]pyrrolidine-1-carboxylate
CID 103724026
tert-butyl (2S)-2-(methoxymethyl)pyrrolidine-1-carboxylate;ethane
CID 142306510
tert-butyl 2-[[4-(4-methylphenoxy)phenoxy]methyl]pyrrolidine-1-carboxylate
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CID 69003420
tert-butyl (2S)-2-[(5-amino-6-methoxy-2-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate
CID 66883332
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CID 89237056
tert-butyl 2-[[4-(trifluoromethoxy)phenoxy]methyl]pyrrolidine-1-carboxylate
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tert-butyl (2S)-2-[[4-(4-chlorophenoxy)phenoxy]methyl]pyrrolidine-1-carboxylate
CID 44819169
tert-butyl (2R)-2-[(2S)-2-hydroxypropyl]pyrrolidine-1-carboxylate
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tert-butyl (2R)-2-[[(1R)-1-(furan-2-yl)ethoxy]methyl]piperidine-1-carboxylate
CID 97175846
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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[(E)-4-(4-methoxyphenyl)but-3-en-2-yl]oxymethyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[[(E)-4-(4-methoxyphenyl)but-3-en-2-yl]oxymethyl]pyrrolidine-1-carboxylate (CID 135027771) is tert-butyl (2S)-2-[[(E)-4-(4-methoxyphenyl)but-3-en-2-yl]oxymethyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[[(E)-4-(4-methoxyphenyl)but-3-en-2-yl]oxymethyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[[(E)-4-(4-methoxyphenyl)but-3-en-2-yl]oxymethyl]pyrrolidine-1-carboxylate is COc1ccc(/C=C/C(C)OC[C@@H]2CCCN2C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl (2S)-2-[[(E)-4-(4-methoxyphenyl)but-3-en-2-yl]oxymethyl]pyrrolidine-1-carboxylate?
The InChIKey is IQICYWJLXXOUIO-FOTZMCAZSA-N. The full InChI is InChI=1S/C21H31NO4/c1-16(8-9-17-10-12-19(24-5)13-11-17)25-15-18-7-6-14-22(18)20(23)26-21(2,3)4/h8-13,16,18H,6-7,14-15H2,1-5H3/b9-8+/t16?,18-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[(E)-4-(4-methoxyphenyl)but-3-en-2-yl]oxymethyl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[[(E)-4-(4-methoxyphenyl)but-3-en-2-yl]oxymethyl]pyrrolidine-1-carboxylate has a molecular weight of 361.48 g/mol, XLogP of 4.51, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[(E)-4-(4-methoxyphenyl)but-3-en-2-yl]oxymethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 135027771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).