tert-butyl 2-[3-[1-[methyl-[2-(4-methylsulfonylphenyl)acetyl]amino]-2-pyrrolidin-1-ylethyl]phenoxy]acetate

C28H38N2O6S — CID 57309102

IUPACtert-butyl 2-[3-[1-[methyl-[2-(4-methylsulfonylphenyl)acetyl]amino]-2-pyrrolidin-1-ylethyl]phenoxy]acetate
SMILESCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C(CN1CCCC1)c1cccc(OCC(=O)OC(C)(C)C)c1
InChIInChI=1S/C28H38N2O6S/c1-28(2,3)36-27(32)20-35-23-10-8-9-22(18-23)25(19-30-15-6-7-16-30)29(4)26(31)17-21-11-13-24(14-12-21)37(5,33)34/h8-14,18,25H,6-7,15-17,19-20H2,1-5H3
InChIKeyJAUIDVAFWBXROG-UHFFFAOYSA-N
MW530.69 g/mol
LogP3.65
Rot. Bonds10

About tert-butyl 2-[3-[1-[methyl-[2-(4-methylsulfonylphenyl)acetyl]amino]-2-pyrrolidin-1-ylethyl]phenoxy]acetate

tert-butyl 2-[3-[1-[methyl-[2-(4-methylsulfonylphenyl)acetyl]amino]-2-pyrrolidin-1-ylethyl]phenoxy]acetate (PubChem CID 57309102) has the molecular formula C28H38N2O6S and a molecular weight of 530.69 g/mol. Its IUPAC name is tert-butyl 2-[3-[1-[methyl-[2-(4-methylsulfonylphenyl)acetyl]amino]-2-pyrrolidin-1-ylethyl]phenoxy]acetate.

Molecular Properties

Compound Nametert-butyl 2-[3-[1-[methyl-[2-(4-methylsulfonylphenyl)acetyl]amino]-2-pyrrolidin-1-ylethyl]phenoxy]acetate
PubChem CID57309102
Molecular FormulaC28H38N2O6S
Molecular Weight530.69 g/mol
Exact Mass530.25
IUPAC Nametert-butyl 2-[3-[1-[methyl-[2-(4-methylsulfonylphenyl)acetyl]amino]-2-pyrrolidin-1-ylethyl]phenoxy]acetate
SMILESCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C(CN1CCCC1)c1cccc(OCC(=O)OC(C)(C)C)c1
InChIInChI=1S/C28H38N2O6S/c1-28(2,3)36-27(32)20-35-23-10-8-9-22(18-23)25(19-30-15-6-7-16-30)29(4)26(31)17-21-11-13-24(14-12-21)37(5,33)34/h8-14,18,25H,6-7,15-17,19-20H2,1-5H3
InChIKeyJAUIDVAFWBXROG-UHFFFAOYSA-N
XLogP3.65
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.69
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl 2-[3-[1-[methyl-[2-(4-methylsulfonylphenyl)acetyl]amino]-2-pyrrolidin-1-ylethyl]phenoxy]acetate with MolForge

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Related Compounds

[3-(1-{Methyl-[2-(4-trifluoromethyl-phenyl)-acetyl]-amino}-2-pyrrolidin-1-yl-ethyl)-phenoxy]-acetic acid tert-butyl ester
CID 44392551
N-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 45870377
2-[3-[(1S)-2-[(3R)-3-fluoropyrrolidin-1-yl]-1-[methyl-[2-(4-methylsulfonylphenyl)acetyl]amino]ethyl]phenoxy]acetic acid
CID 57021362
2-[3-[(1S)-2-[(3S)-3-fluoropyrrolidin-1-yl]-1-[methyl-[2-(4-methylsulfonylphenyl)acetyl]amino]ethyl]phenoxy]acetic acid
CID 70298395
2-[3-[2-(3-Fluoropyrrolidin-1-yl)-1-[methyl-[2-(4-methylsulfonylphenyl)acetyl]amino]ethyl]phenoxy]acetic acid
CID 70298397
2-[3-[2-(3-Hydroxypyrrolidin-1-yl)-1-[methyl-(4-methylsulfonylbenzoyl)amino]ethyl]phenoxy]acetic acid
CID 44214652
2-methyl-2-[3-[(3S)-1-[2-(4-methylsulfonylphenyl)acetyl]piperidin-3-yl]phenoxy]propanoic acid
CID 11633971
2-Methyl-2-[3-[1-[2-(4-methylsulfonylphenyl)acetyl]piperidin-3-yl]phenoxy]propanoic acid
CID 18448512
N-methyl-2-(4-methylsulfonylphenyl)-N-[1-(3-phenylmethoxyphenyl)-2-pyrrolidin-1-ylethyl]acetamide
CID 18789838
tert-butyl 2-[3-[(1S)-1-[methyl-[2-(4-methylsulfonylphenyl)acetyl]amino]-2-pyrrolidin-1-ylethyl]phenoxy]acetate
CID 53945481
tert-butyl 2-[3-[(1S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]-1-[methyl-[2-(4-methylsulfonylphenyl)acetyl]amino]ethyl]phenoxy]acetate
CID 54046945
tert-butyl 2-[3-[(1S)-1-[[2-(1-benzothiophen-2-yl)acetyl]-methylamino]-2-pyrrolidin-1-ylethyl]phenoxy]acetate
CID 54192510

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-[1-[methyl-[2-(4-methylsulfonylphenyl)acetyl]amino]-2-pyrrolidin-1-ylethyl]phenoxy]acetate?
The IUPAC name of tert-butyl 2-[3-[1-[methyl-[2-(4-methylsulfonylphenyl)acetyl]amino]-2-pyrrolidin-1-ylethyl]phenoxy]acetate (CID 57309102) is tert-butyl 2-[3-[1-[methyl-[2-(4-methylsulfonylphenyl)acetyl]amino]-2-pyrrolidin-1-ylethyl]phenoxy]acetate.
What is the SMILES notation for tert-butyl 2-[3-[1-[methyl-[2-(4-methylsulfonylphenyl)acetyl]amino]-2-pyrrolidin-1-ylethyl]phenoxy]acetate?
The canonical SMILES for tert-butyl 2-[3-[1-[methyl-[2-(4-methylsulfonylphenyl)acetyl]amino]-2-pyrrolidin-1-ylethyl]phenoxy]acetate is CN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C(CN1CCCC1)c1cccc(OCC(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl 2-[3-[1-[methyl-[2-(4-methylsulfonylphenyl)acetyl]amino]-2-pyrrolidin-1-ylethyl]phenoxy]acetate?
The InChIKey is JAUIDVAFWBXROG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N2O6S/c1-28(2,3)36-27(32)20-35-23-10-8-9-22(18-23)25(19-30-15-6-7-16-30)29(4)26(31)17-21-11-13-24(14-12-21)37(5,33)34/h8-14,18,25H,6-7,15-17,19-20H2,1-5H3.
What are the key properties of tert-butyl 2-[3-[1-[methyl-[2-(4-methylsulfonylphenyl)acetyl]amino]-2-pyrrolidin-1-ylethyl]phenoxy]acetate?
tert-butyl 2-[3-[1-[methyl-[2-(4-methylsulfonylphenyl)acetyl]amino]-2-pyrrolidin-1-ylethyl]phenoxy]acetate has a molecular weight of 530.69 g/mol, XLogP of 3.65, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[3-[1-[methyl-[2-(4-methylsulfonylphenyl)acetyl]amino]-2-pyrrolidin-1-ylethyl]phenoxy]acetate is sourced from PubChem (CID 57309102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).