ethyl 2-[(2R,3R)-1-benzyl-2-tert-butylpyrrolidin-3-yl]acetate

C19H29NO2 — CID 146168791

IUPACethyl 2-[(2R,3R)-1-benzyl-2-tert-butylpyrrolidin-3-yl]acetate
SMILESCCOC(=O)C[C@H]1CCN(Cc2ccccc2)[C@H]1C(C)(C)C
InChIInChI=1S/C19H29NO2/c1-5-22-17(21)13-16-11-12-20(18(16)19(2,3)4)14-15-9-7-6-8-10-15/h6-10,16,18H,5,11-14H2,1-4H3/t16-,18-/m1/s1
InChIKeySCTSTSKAJPACDJ-SJLPKXTDSA-N
MW303.45 g/mol
LogP3.88
Rot. Bonds5

About ethyl 2-[(2R,3R)-1-benzyl-2-tert-butylpyrrolidin-3-yl]acetate

ethyl 2-[(2R,3R)-1-benzyl-2-tert-butylpyrrolidin-3-yl]acetate (PubChem CID 146168791) has the molecular formula C19H29NO2 and a molecular weight of 303.45 g/mol. Its IUPAC name is ethyl 2-[(2R,3R)-1-benzyl-2-tert-butylpyrrolidin-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(2R,3R)-1-benzyl-2-tert-butylpyrrolidin-3-yl]acetate
PubChem CID146168791
Molecular FormulaC19H29NO2
Molecular Weight303.45 g/mol
Exact Mass303.22
IUPAC Nameethyl 2-[(2R,3R)-1-benzyl-2-tert-butylpyrrolidin-3-yl]acetate
SMILESCCOC(=O)C[C@H]1CCN(Cc2ccccc2)[C@H]1C(C)(C)C
InChIInChI=1S/C19H29NO2/c1-5-22-17(21)13-16-11-12-20(18(16)19(2,3)4)14-15-9-7-6-8-10-15/h6-10,16,18H,5,11-14H2,1-4H3/t16-,18-/m1/s1
InChIKeySCTSTSKAJPACDJ-SJLPKXTDSA-N
XLogP3.88
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.45
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-[1-benzyl-2-(phenylmethoxymethyl)pyrrolidin-3-yl]acetate
CID 100966203
ethyl 2-[(2S,3S,4S)-1-benzyl-3-formyl-2-phenylpiperidin-4-yl]acetate
CID 132532994
ethyl 2-(1-benzylimidazolidin-2-yl)acetate
CID 134875618
ethyl 2-[(2S,3R,4S)-1-benzyl-2-(4-methoxyphenyl)-3-nitropiperidin-4-yl]acetate
CID 132533004
ethyl 2-(1-benzylpiperidin-4-yl)sulfanylacetate
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ethyl 2-[(2R,5R)-1-benzyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-2-yl]acetate
CID 86624144
ethyl 2-[(1S,2S)-2-(2-oxo-4-phenylbutyl)cyclopentyl]acetate
CID 154715240
ethyl (2S)-2-[(2R,3S)-1-benzyl-3-fluoropyrrolidin-2-yl]propanoate
CID 101156135
ethyl 2-(1-benzyl-4-nitropyrrolidin-3-yl)acetate
CID 14810116
ethyl 2-[4-benzyl-7,10-bis(2-ethoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate
CID 14031656
ethyl 4-[1-benzyl-4-(2-ethoxy-2-oxoethyl)-3,4-dihydro-2H-pyridin-5-yl]butanoate
CID 102172234
ethyl 2-(1-benzyl-5-propan-2-yl-3,4-dihydro-2H-pyridin-4-yl)acetate
CID 11695145

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2R,3R)-1-benzyl-2-tert-butylpyrrolidin-3-yl]acetate?
The IUPAC name of ethyl 2-[(2R,3R)-1-benzyl-2-tert-butylpyrrolidin-3-yl]acetate (CID 146168791) is ethyl 2-[(2R,3R)-1-benzyl-2-tert-butylpyrrolidin-3-yl]acetate.
What is the SMILES notation for ethyl 2-[(2R,3R)-1-benzyl-2-tert-butylpyrrolidin-3-yl]acetate?
The canonical SMILES for ethyl 2-[(2R,3R)-1-benzyl-2-tert-butylpyrrolidin-3-yl]acetate is CCOC(=O)C[C@H]1CCN(Cc2ccccc2)[C@H]1C(C)(C)C.
What is the InChIKey of ethyl 2-[(2R,3R)-1-benzyl-2-tert-butylpyrrolidin-3-yl]acetate?
The InChIKey is SCTSTSKAJPACDJ-SJLPKXTDSA-N. The full InChI is InChI=1S/C19H29NO2/c1-5-22-17(21)13-16-11-12-20(18(16)19(2,3)4)14-15-9-7-6-8-10-15/h6-10,16,18H,5,11-14H2,1-4H3/t16-,18-/m1/s1.
What are the key properties of ethyl 2-[(2R,3R)-1-benzyl-2-tert-butylpyrrolidin-3-yl]acetate?
ethyl 2-[(2R,3R)-1-benzyl-2-tert-butylpyrrolidin-3-yl]acetate has a molecular weight of 303.45 g/mol, XLogP of 3.88, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2R,3R)-1-benzyl-2-tert-butylpyrrolidin-3-yl]acetate is sourced from PubChem (CID 146168791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).