tert-butyl 4-[(2S,3R)-2-benzyl-3-methylpyrrolidin-1-yl]benzoate

C23H29NO2 — CID 68604307

IUPACtert-butyl 4-[(2S,3R)-2-benzyl-3-methylpyrrolidin-1-yl]benzoate
SMILESC[C@@H]1CCN(c2ccc(C(=O)OC(C)(C)C)cc2)[C@H]1Cc1ccccc1
InChIInChI=1S/C23H29NO2/c1-17-14-15-24(21(17)16-18-8-6-5-7-9-18)20-12-10-19(11-13-20)22(25)26-23(2,3)4/h5-13,17,21H,14-16H2,1-4H3/t17-,21+/m1/s1
InChIKeyLKVZUIJWDHNFCV-UTKZUKDTSA-N
MW351.49 g/mol
LogP5.10
Rot. Bonds4

About tert-butyl 4-[(2S,3R)-2-benzyl-3-methylpyrrolidin-1-yl]benzoate

tert-butyl 4-[(2S,3R)-2-benzyl-3-methylpyrrolidin-1-yl]benzoate (PubChem CID 68604307) has the molecular formula C23H29NO2 and a molecular weight of 351.49 g/mol. Its IUPAC name is tert-butyl 4-[(2S,3R)-2-benzyl-3-methylpyrrolidin-1-yl]benzoate.

Molecular Properties

Compound Nametert-butyl 4-[(2S,3R)-2-benzyl-3-methylpyrrolidin-1-yl]benzoate
PubChem CID68604307
Molecular FormulaC23H29NO2
Molecular Weight351.49 g/mol
Exact Mass351.22
IUPAC Nametert-butyl 4-[(2S,3R)-2-benzyl-3-methylpyrrolidin-1-yl]benzoate
SMILESC[C@@H]1CCN(c2ccc(C(=O)OC(C)(C)C)cc2)[C@H]1Cc1ccccc1
InChIInChI=1S/C23H29NO2/c1-17-14-15-24(21(17)16-18-8-6-5-7-9-18)20-12-10-19(11-13-20)22(25)26-23(2,3)4/h5-13,17,21H,14-16H2,1-4H3/t17-,21+/m1/s1
InChIKeyLKVZUIJWDHNFCV-UTKZUKDTSA-N
XLogP5.10
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.49
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]pyrrolidine-2-carboxylic acid
CID 140640776
tert-butyl 4-(4-hydroxypiperidin-1-yl)benzoate;ethane
CID 156645380
tert-butyl 4-(4-aminopiperidin-1-yl)benzoate
CID 22557720
CID 162139404
CID 162139404
tert-butyl 4-[(3-benzyl-1-methyl-2-oxoimidazolidin-4-yl)methyl]benzoate
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tert-butyl 4-(benzylamino)benzoate
CID 67130530
tert-butyl 4-(2-amino-4-methylpiperazin-1-yl)benzoate
CID 175124591
4-[(3R)-3-benzyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid
CID 45073035
4-[3-benzyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid
CID 75088558
tert-butyl 4-(azetidin-3-ylmethyl)benzoate
CID 167726888
[1-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-2-oxopyrrolidin-3-yl]-triphenylphosphanium bromide
CID 18978728
tert-butyl 4-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]benzoate
CID 173271816

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(2S,3R)-2-benzyl-3-methylpyrrolidin-1-yl]benzoate?
The IUPAC name of tert-butyl 4-[(2S,3R)-2-benzyl-3-methylpyrrolidin-1-yl]benzoate (CID 68604307) is tert-butyl 4-[(2S,3R)-2-benzyl-3-methylpyrrolidin-1-yl]benzoate.
What is the SMILES notation for tert-butyl 4-[(2S,3R)-2-benzyl-3-methylpyrrolidin-1-yl]benzoate?
The canonical SMILES for tert-butyl 4-[(2S,3R)-2-benzyl-3-methylpyrrolidin-1-yl]benzoate is C[C@@H]1CCN(c2ccc(C(=O)OC(C)(C)C)cc2)[C@H]1Cc1ccccc1.
What is the InChIKey of tert-butyl 4-[(2S,3R)-2-benzyl-3-methylpyrrolidin-1-yl]benzoate?
The InChIKey is LKVZUIJWDHNFCV-UTKZUKDTSA-N. The full InChI is InChI=1S/C23H29NO2/c1-17-14-15-24(21(17)16-18-8-6-5-7-9-18)20-12-10-19(11-13-20)22(25)26-23(2,3)4/h5-13,17,21H,14-16H2,1-4H3/t17-,21+/m1/s1.
What are the key properties of tert-butyl 4-[(2S,3R)-2-benzyl-3-methylpyrrolidin-1-yl]benzoate?
tert-butyl 4-[(2S,3R)-2-benzyl-3-methylpyrrolidin-1-yl]benzoate has a molecular weight of 351.49 g/mol, XLogP of 5.10, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(2S,3R)-2-benzyl-3-methylpyrrolidin-1-yl]benzoate is sourced from PubChem (CID 68604307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).