(3,5-ditert-butyl-4-hydroxyphenyl)-[(3R)-3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]methanone

C22H35NO3 — CID 99946884

IUPAC(3,5-ditert-butyl-4-hydroxyphenyl)-[(3R)-3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]methanone
SMILESCC(C)(C)c1cc(C(=O)N2CC[C@@H](C(C)(C)O)C2)cc(C(C)(C)C)c1O
InChIInChI=1S/C22H35NO3/c1-20(2,3)16-11-14(12-17(18(16)24)21(4,5)6)19(25)23-10-9-15(13-23)22(7,8)26/h11-12,15,24,26H,9-10,13H2,1-8H3/t15-/m1/s1
InChIKeyMHXMNEGPTMZWSJ-OAHLLOKOSA-N
MW361.53 g/mol
LogP4.22
Rot. Bonds2

About (3,5-ditert-butyl-4-hydroxyphenyl)-[(3R)-3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]methanone

(3,5-ditert-butyl-4-hydroxyphenyl)-[(3R)-3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]methanone (PubChem CID 99946884) has the molecular formula C22H35NO3 and a molecular weight of 361.53 g/mol. Its IUPAC name is (3,5-ditert-butyl-4-hydroxyphenyl)-[(3R)-3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(3,5-ditert-butyl-4-hydroxyphenyl)-[(3R)-3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]methanone
PubChem CID99946884
Molecular FormulaC22H35NO3
Molecular Weight361.53 g/mol
Exact Mass361.26
IUPAC Name(3,5-ditert-butyl-4-hydroxyphenyl)-[(3R)-3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]methanone
SMILESCC(C)(C)c1cc(C(=O)N2CC[C@@H](C(C)(C)O)C2)cc(C(C)(C)C)c1O
InChIInChI=1S/C22H35NO3/c1-20(2,3)16-11-14(12-17(18(16)24)21(4,5)6)19(25)23-10-9-15(13-23)22(7,8)26/h11-12,15,24,26H,9-10,13H2,1-8H3/t15-/m1/s1
InChIKeyMHXMNEGPTMZWSJ-OAHLLOKOSA-N
XLogP4.22
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.53
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3,5-ditert-butyl-4-hydroxyphenyl)-piperazin-1-ylmethanone
CID 14300314
(3-tert-butylpyrrolidin-1-yl)-(2,6-dichloro-4-pyridinyl)methanone
CID 113415062
[3-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-[3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]methanone
CID 90651555
(3-tert-butyl-4-hydroxy-5-methylphenyl)-piperazin-1-ylmethanone
CID 22104766
[3-(2-aminoethoxy)-4-methylphenyl]-[3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]methanone
CID 118787260
[2-(4-carbamoylpiperidin-1-yl)-2-oxoethyl] 3,5-ditert-butyl-4-hydroxybenzoate
CID 7891375
[3-(3-aminopropoxy)-4-methylphenyl]-[3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]methanone
CID 118785560
(4-tert-butylphenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 58949513
(5-fluoro-2-methoxyphenyl)-[3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]methanone
CID 90648087
(3,5-ditert-butyl-4-hydroxyphenyl)-(3-hydroxy-2-phenylazetidin-1-yl)methanone
CID 16657207
1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]piperazin-1-yl]ethanone
CID 5230036
2-fluoro-3-[6-[3-(2-hydroxypropan-2-yl)pyrrolidine-1-carbonyl]naphthalen-1-yl]benzoic acid
CID 175643836

Frequently Asked Questions

What is the IUPAC name of (3,5-ditert-butyl-4-hydroxyphenyl)-[(3R)-3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]methanone?
The IUPAC name of (3,5-ditert-butyl-4-hydroxyphenyl)-[(3R)-3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]methanone (CID 99946884) is (3,5-ditert-butyl-4-hydroxyphenyl)-[(3R)-3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for (3,5-ditert-butyl-4-hydroxyphenyl)-[(3R)-3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]methanone?
The canonical SMILES for (3,5-ditert-butyl-4-hydroxyphenyl)-[(3R)-3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]methanone is CC(C)(C)c1cc(C(=O)N2CC[C@@H](C(C)(C)O)C2)cc(C(C)(C)C)c1O.
What is the InChIKey of (3,5-ditert-butyl-4-hydroxyphenyl)-[(3R)-3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]methanone?
The InChIKey is MHXMNEGPTMZWSJ-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H35NO3/c1-20(2,3)16-11-14(12-17(18(16)24)21(4,5)6)19(25)23-10-9-15(13-23)22(7,8)26/h11-12,15,24,26H,9-10,13H2,1-8H3/t15-/m1/s1.
What are the key properties of (3,5-ditert-butyl-4-hydroxyphenyl)-[(3R)-3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]methanone?
(3,5-ditert-butyl-4-hydroxyphenyl)-[(3R)-3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]methanone has a molecular weight of 361.53 g/mol, XLogP of 4.22, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-ditert-butyl-4-hydroxyphenyl)-[(3R)-3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 99946884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).