tert-butyl 3-[(3R,5R)-5-methylpyrrolidin-3-yl]benzoate

C16H23NO2 — CID 125457040

IUPACtert-butyl 3-[(3R,5R)-5-methylpyrrolidin-3-yl]benzoate
SMILESC[C@@H]1C[C@H](c2cccc(C(=O)OC(C)(C)C)c2)CN1
InChIInChI=1S/C16H23NO2/c1-11-8-14(10-17-11)12-6-5-7-13(9-12)15(18)19-16(2,3)4/h5-7,9,11,14,17H,8,10H2,1-4H3/t11-,14+/m1/s1
InChIKeyNBAXRWDQUWVFSM-RISCZKNCSA-N
MW261.37 g/mol
LogP3.11
Rot. Bonds2

About tert-butyl 3-[(3R,5R)-5-methylpyrrolidin-3-yl]benzoate

tert-butyl 3-[(3R,5R)-5-methylpyrrolidin-3-yl]benzoate (PubChem CID 125457040) has the molecular formula C16H23NO2 and a molecular weight of 261.37 g/mol. Its IUPAC name is tert-butyl 3-[(3R,5R)-5-methylpyrrolidin-3-yl]benzoate.

Molecular Properties

Compound Nametert-butyl 3-[(3R,5R)-5-methylpyrrolidin-3-yl]benzoate
PubChem CID125457040
Molecular FormulaC16H23NO2
Molecular Weight261.37 g/mol
Exact Mass261.17
IUPAC Nametert-butyl 3-[(3R,5R)-5-methylpyrrolidin-3-yl]benzoate
SMILESC[C@@H]1C[C@H](c2cccc(C(=O)OC(C)(C)C)c2)CN1
InChIInChI=1S/C16H23NO2/c1-11-8-14(10-17-11)12-6-5-7-13(9-12)15(18)19-16(2,3)4/h5-7,9,11,14,17H,8,10H2,1-4H3/t11-,14+/m1/s1
InChIKeyNBAXRWDQUWVFSM-RISCZKNCSA-N
XLogP3.11
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-methoxy-N-methyl-3-[(3R,5S)-5-methylpyrrolidin-3-yl]benzamide
CID 125458149
3-(5-methylpyrrolidin-3-yl)phenol;hydrochloride
CID 161066750
tert-butyl azulene-5-carboxylate
CID 67371592
tert-butyl 3-iodobenzoate
CID 18386959
[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]carbamic acid
CID 139764509
tert-butyl 3-(methylcarbamoyl)benzoate
CID 138647614
tert-butyl 3-tert-butylbenzoate;carbon dioxide
CID 162221664
CID 162139404
CID 162139404
tert-butyl 3-methylsulfonylbenzoate
CID 59539564
tert-butyl 3-ethynylbenzoate
CID 71743555
methyl 3-[(3R)-piperidin-3-yl]benzoate;hydrochloride
CID 45074282
tert-butyl 3-(cyclopropyl-fluoro-iodomethyl)benzoate
CID 144850166

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(3R,5R)-5-methylpyrrolidin-3-yl]benzoate?
The IUPAC name of tert-butyl 3-[(3R,5R)-5-methylpyrrolidin-3-yl]benzoate (CID 125457040) is tert-butyl 3-[(3R,5R)-5-methylpyrrolidin-3-yl]benzoate.
What is the SMILES notation for tert-butyl 3-[(3R,5R)-5-methylpyrrolidin-3-yl]benzoate?
The canonical SMILES for tert-butyl 3-[(3R,5R)-5-methylpyrrolidin-3-yl]benzoate is C[C@@H]1C[C@H](c2cccc(C(=O)OC(C)(C)C)c2)CN1.
What is the InChIKey of tert-butyl 3-[(3R,5R)-5-methylpyrrolidin-3-yl]benzoate?
The InChIKey is NBAXRWDQUWVFSM-RISCZKNCSA-N. The full InChI is InChI=1S/C16H23NO2/c1-11-8-14(10-17-11)12-6-5-7-13(9-12)15(18)19-16(2,3)4/h5-7,9,11,14,17H,8,10H2,1-4H3/t11-,14+/m1/s1.
What are the key properties of tert-butyl 3-[(3R,5R)-5-methylpyrrolidin-3-yl]benzoate?
tert-butyl 3-[(3R,5R)-5-methylpyrrolidin-3-yl]benzoate has a molecular weight of 261.37 g/mol, XLogP of 3.11, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(3R,5R)-5-methylpyrrolidin-3-yl]benzoate is sourced from PubChem (CID 125457040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).