tert-butyl (2R)-1-(3-hydroxybenzoyl)pyrrolidine-2-carboxylate

C16H21NO4 — CID 115535883

IUPACtert-butyl (2R)-1-(3-hydroxybenzoyl)pyrrolidine-2-carboxylate
SMILESCC(C)(C)OC(=O)[C@H]1CCCN1C(=O)c1cccc(O)c1
InChIInChI=1S/C16H21NO4/c1-16(2,3)21-15(20)13-8-5-9-17(13)14(19)11-6-4-7-12(18)10-11/h4,6-7,10,13,18H,5,8-9H2,1-3H3/t13-/m1/s1
InChIKeyZMIUNTBVBSRIFX-CYBMUJFWSA-N
MW291.35 g/mol
LogP2.34
Rot. Bonds2

About tert-butyl (2R)-1-(3-hydroxybenzoyl)pyrrolidine-2-carboxylate

tert-butyl (2R)-1-(3-hydroxybenzoyl)pyrrolidine-2-carboxylate (PubChem CID 115535883) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is tert-butyl (2R)-1-(3-hydroxybenzoyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-1-(3-hydroxybenzoyl)pyrrolidine-2-carboxylate
PubChem CID115535883
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Nametert-butyl (2R)-1-(3-hydroxybenzoyl)pyrrolidine-2-carboxylate
SMILESCC(C)(C)OC(=O)[C@H]1CCCN1C(=O)c1cccc(O)c1
InChIInChI=1S/C16H21NO4/c1-16(2,3)21-15(20)13-8-5-9-17(13)14(19)11-6-4-7-12(18)10-11/h4,6-7,10,13,18H,5,8-9H2,1-3H3/t13-/m1/s1
InChIKeyZMIUNTBVBSRIFX-CYBMUJFWSA-N
XLogP2.34
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (2S)-1-benzoylpyrrolidine-2-carboxylate
CID 81004052
tert-butyl (2R)-1-benzoylpyrrolidine-2-carboxylate
CID 81002194
tert-butyl (2R)-1-(4-hydroxybenzoyl)pyrrolidine-2-carboxylate
CID 115535890
tert-butyl (2R)-1-[3-(cyanomethyl)benzoyl]pyrrolidine-2-carboxylate
CID 95973091
tert-butyl (2S)-1-(pyridine-3-carbonyl)pyrrolidine-2-carboxylate
CID 10564407
tert-butyl (2R)-1-(5-bromothiophene-3-carbonyl)pyrrolidine-2-carboxylate
CID 81003019
tert-butyl (2R)-1-(5-iodothiophene-3-carbonyl)pyrrolidine-2-carboxylate
CID 81002522
tert-butyl (2S)-1-(2-chlorobenzoyl)pyrrolidine-2-carboxylate
CID 80998275
tert-butyl (2S)-1-(6-methylpyridine-3-carbonyl)pyrrolidine-2-carboxylate
CID 80999359
tert-butyl (2R)-1-(furan-2-carbonyl)pyrrolidine-2-carboxylate
CID 81002523
tert-butyl (2R)-1-(6-chloropyridine-2-carbonyl)pyrrolidine-2-carboxylate
CID 80999997
tert-butyl (2R)-1-(5-fluoropyridine-3-carbonyl)pyrrolidine-2-carboxylate
CID 103774541

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-1-(3-hydroxybenzoyl)pyrrolidine-2-carboxylate?
The IUPAC name of tert-butyl (2R)-1-(3-hydroxybenzoyl)pyrrolidine-2-carboxylate (CID 115535883) is tert-butyl (2R)-1-(3-hydroxybenzoyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for tert-butyl (2R)-1-(3-hydroxybenzoyl)pyrrolidine-2-carboxylate?
The canonical SMILES for tert-butyl (2R)-1-(3-hydroxybenzoyl)pyrrolidine-2-carboxylate is CC(C)(C)OC(=O)[C@H]1CCCN1C(=O)c1cccc(O)c1.
What is the InChIKey of tert-butyl (2R)-1-(3-hydroxybenzoyl)pyrrolidine-2-carboxylate?
The InChIKey is ZMIUNTBVBSRIFX-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H21NO4/c1-16(2,3)21-15(20)13-8-5-9-17(13)14(19)11-6-4-7-12(18)10-11/h4,6-7,10,13,18H,5,8-9H2,1-3H3/t13-/m1/s1.
What are the key properties of tert-butyl (2R)-1-(3-hydroxybenzoyl)pyrrolidine-2-carboxylate?
tert-butyl (2R)-1-(3-hydroxybenzoyl)pyrrolidine-2-carboxylate has a molecular weight of 291.35 g/mol, XLogP of 2.34, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-1-(3-hydroxybenzoyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 115535883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).