(3R)-1-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-5-imino-N-methyl-4-phenylpyrrolidine-3-carboxamide

C28H37N3O3 — CID 87652252

IUPAC(3R)-1-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-5-imino-N-methyl-4-phenylpyrrolidine-3-carboxamide
SMILES[H]/N=C1/C(c2ccccc2)[C@@H](C(=O)NC)CN1CC(=O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C28H37N3O3/c1-27(2,3)20-13-18(14-21(24(20)33)28(4,5)6)22(32)16-31-15-19(26(34)30-7)23(25(31)29)17-11-9-8-10-12-17/h8-14,19,23,29,33H,15-16H2,1-7H3,(H,30,34)/b29-25-/t19-,23?/m0/s1
InChIKeyOLIISHJSKNLKBX-CHNGXLBUSA-N
MW463.62 g/mol
LogP4.61
Rot. Bonds5

About (3R)-1-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-5-imino-N-methyl-4-phenylpyrrolidine-3-carboxamide

(3R)-1-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-5-imino-N-methyl-4-phenylpyrrolidine-3-carboxamide (PubChem CID 87652252) has the molecular formula C28H37N3O3 and a molecular weight of 463.62 g/mol. Its IUPAC name is (3R)-1-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-5-imino-N-methyl-4-phenylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-1-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-5-imino-N-methyl-4-phenylpyrrolidine-3-carboxamide
PubChem CID87652252
Molecular FormulaC28H37N3O3
Molecular Weight463.62 g/mol
Exact Mass463.28
IUPAC Name(3R)-1-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-5-imino-N-methyl-4-phenylpyrrolidine-3-carboxamide
SMILES[H]/N=C1/C(c2ccccc2)[C@@H](C(=O)NC)CN1CC(=O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C28H37N3O3/c1-27(2,3)20-13-18(14-21(24(20)33)28(4,5)6)22(32)16-31-15-19(26(34)30-7)23(25(31)29)17-11-9-8-10-12-17/h8-14,19,23,29,33H,15-16H2,1-7H3,(H,30,34)/b29-25-/t19-,23?/m0/s1
InChIKeyOLIISHJSKNLKBX-CHNGXLBUSA-N
XLogP4.61
TPSA93.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.62
LogP ≤ 54.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[(3S,4S)-2-imino-4-(2-methoxyethyl)-3-phenylpyrrolidin-1-yl]ethanone;hydrobromide
CID 87652135
1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(2-imino-4-phenylpyrrolidin-1-yl)ethanone;hydrobromide
CID 87653072
2-(3-benzyl-2-imino-4-propylpyrrolidin-1-yl)-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone;hydrobromide
CID 87651263
2-(3-benzyl-4,4-diethyl-2-iminopyrrolidin-1-yl)-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone;hydrobromide
CID 87652489
2-[(3S,4R)-2-bromoimino-4-(hydroxymethyl)-3-phenylpyrrolidin-1-yl]-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone
CID 173486217
2-[2-tert-butyl-6-(dimethylamino)-4-[2-(2-imino-3-phenyl-4-propylpyrrolidin-1-yl)acetyl]phenoxy]acetic acid
CID 69006454
2-[3-[(2-aminophenyl)methyl]-2-imino-4-propylpyrrolidin-1-yl]-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone;hydrobromide
CID 87653090
1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[2-imino-3-[(2-methoxyphenyl)methyl]-4-propylpyrrolidin-1-yl]ethanone
CID 76556804
[4-[[1-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-2-imino-4-propylpyrrolidin-3-yl]methyl]phenyl]carbamic acid;hydrobromide
CID 87651962
1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[5-(2-ethyl-2-hydroxybutyl)-3-imino-1,3a,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]ethanone;hydrobromide
CID 87651814
2-[(3E)-3-benzylidene-2-iminopyrrolidin-1-yl]-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone;hydrochloride
CID 161257005
4-[[1-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-2-imino-4-propylpyrrolidin-3-yl]methyl]benzonitrile
CID 76556797

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-5-imino-N-methyl-4-phenylpyrrolidine-3-carboxamide?
The IUPAC name of (3R)-1-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-5-imino-N-methyl-4-phenylpyrrolidine-3-carboxamide (CID 87652252) is (3R)-1-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-5-imino-N-methyl-4-phenylpyrrolidine-3-carboxamide.
What is the SMILES notation for (3R)-1-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-5-imino-N-methyl-4-phenylpyrrolidine-3-carboxamide?
The canonical SMILES for (3R)-1-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-5-imino-N-methyl-4-phenylpyrrolidine-3-carboxamide is [H]/N=C1/C(c2ccccc2)[C@@H](C(=O)NC)CN1CC(=O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.
What is the InChIKey of (3R)-1-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-5-imino-N-methyl-4-phenylpyrrolidine-3-carboxamide?
The InChIKey is OLIISHJSKNLKBX-CHNGXLBUSA-N. The full InChI is InChI=1S/C28H37N3O3/c1-27(2,3)20-13-18(14-21(24(20)33)28(4,5)6)22(32)16-31-15-19(26(34)30-7)23(25(31)29)17-11-9-8-10-12-17/h8-14,19,23,29,33H,15-16H2,1-7H3,(H,30,34)/b29-25-/t19-,23?/m0/s1.
What are the key properties of (3R)-1-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-5-imino-N-methyl-4-phenylpyrrolidine-3-carboxamide?
(3R)-1-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-5-imino-N-methyl-4-phenylpyrrolidine-3-carboxamide has a molecular weight of 463.62 g/mol, XLogP of 4.61, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-5-imino-N-methyl-4-phenylpyrrolidine-3-carboxamide is sourced from PubChem (CID 87652252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).