tert-butyl N-[(3R)-1-[2-(3-bromo-4-methoxyphenyl)acetyl]pyrrolidin-3-yl]carbamate

C18H25BrN2O4 — CID 176516114

IUPACtert-butyl N-[(3R)-1-[2-(3-bromo-4-methoxyphenyl)acetyl]pyrrolidin-3-yl]carbamate
SMILESCOc1ccc(CC(=O)N2CC[C@@H](NC(=O)OC(C)(C)C)C2)cc1Br
InChIInChI=1S/C18H25BrN2O4/c1-18(2,3)25-17(23)20-13-7-8-21(11-13)16(22)10-12-5-6-15(24-4)14(19)9-12/h5-6,9,13H,7-8,10-11H2,1-4H3,(H,20,23)/t13-/m1/s1
InChIKeyPXUCXQFDRJWJDG-CYBMUJFWSA-N
MW413.31 g/mol
LogP3.13
Rot. Bonds4

About tert-butyl N-[(3R)-1-[2-(3-bromo-4-methoxyphenyl)acetyl]pyrrolidin-3-yl]carbamate

tert-butyl N-[(3R)-1-[2-(3-bromo-4-methoxyphenyl)acetyl]pyrrolidin-3-yl]carbamate (PubChem CID 176516114) has the molecular formula C18H25BrN2O4 and a molecular weight of 413.31 g/mol. Its IUPAC name is tert-butyl N-[(3R)-1-[2-(3-bromo-4-methoxyphenyl)acetyl]pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R)-1-[2-(3-bromo-4-methoxyphenyl)acetyl]pyrrolidin-3-yl]carbamate
PubChem CID176516114
Molecular FormulaC18H25BrN2O4
Molecular Weight413.31 g/mol
Exact Mass412.10
IUPAC Nametert-butyl N-[(3R)-1-[2-(3-bromo-4-methoxyphenyl)acetyl]pyrrolidin-3-yl]carbamate
SMILESCOc1ccc(CC(=O)N2CC[C@@H](NC(=O)OC(C)(C)C)C2)cc1Br
InChIInChI=1S/C18H25BrN2O4/c1-18(2,3)25-17(23)20-13-7-8-21(11-13)16(22)10-12-5-6-15(24-4)14(19)9-12/h5-6,9,13H,7-8,10-11H2,1-4H3,(H,20,23)/t13-/m1/s1
InChIKeyPXUCXQFDRJWJDG-CYBMUJFWSA-N
XLogP3.13
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.31
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[(3R)-1-[2-(3-bromo-4-fluorophenyl)acetyl]piperidin-3-yl]carbamate
CID 176515927
tert-butyl N-[1-[2-(3-ethenyl-4-methoxyphenyl)acetyl]piperidin-4-yl]carbamate
CID 176516177
tert-butyl N-[1-[2-(4-bromophenyl)acetyl]piperidin-4-yl]carbamate
CID 55868751
1-(3-aminopyrrolidin-1-yl)-2-(3-bromo-4-methoxyphenyl)ethanone
CID 176516113
tert-butyl N-[(3R)-1-[2-(2-bromo-5-fluorophenyl)acetyl]piperidin-3-yl]carbamate
CID 176515846
1-(3-aminopiperidin-1-yl)-2-(3-bromo-4-methoxyphenyl)ethanone;hydrochloride
CID 176516116
4-[2-(3-bromo-4-methoxyphenyl)acetyl]-2-tert-butylpiperazine-1-carboxylic acid
CID 141128589
2-(3-bromo-4-methoxyphenyl)-1-(3-methylpiperazin-1-yl)ethanone
CID 84607778
tert-butyl N-[1-[(3,4-dimethoxyphenyl)methylcarbamoyl]piperidin-3-yl]carbamate
CID 55911105
2-(3-bromo-4-methoxyphenyl)-N-cyclopropylacetamide
CID 110767767
tert-butyl N-[1-(2-bromo-6-methoxybenzoyl)piperidin-4-yl]carbamate
CID 171934603
2-(3-bromo-4-methoxyphenyl)-1-piperazin-1-ylethanone
CID 82135497

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-1-[2-(3-bromo-4-methoxyphenyl)acetyl]pyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R)-1-[2-(3-bromo-4-methoxyphenyl)acetyl]pyrrolidin-3-yl]carbamate (CID 176516114) is tert-butyl N-[(3R)-1-[2-(3-bromo-4-methoxyphenyl)acetyl]pyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R)-1-[2-(3-bromo-4-methoxyphenyl)acetyl]pyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R)-1-[2-(3-bromo-4-methoxyphenyl)acetyl]pyrrolidin-3-yl]carbamate is COc1ccc(CC(=O)N2CC[C@@H](NC(=O)OC(C)(C)C)C2)cc1Br.
What is the InChIKey of tert-butyl N-[(3R)-1-[2-(3-bromo-4-methoxyphenyl)acetyl]pyrrolidin-3-yl]carbamate?
The InChIKey is PXUCXQFDRJWJDG-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H25BrN2O4/c1-18(2,3)25-17(23)20-13-7-8-21(11-13)16(22)10-12-5-6-15(24-4)14(19)9-12/h5-6,9,13H,7-8,10-11H2,1-4H3,(H,20,23)/t13-/m1/s1.
What are the key properties of tert-butyl N-[(3R)-1-[2-(3-bromo-4-methoxyphenyl)acetyl]pyrrolidin-3-yl]carbamate?
tert-butyl N-[(3R)-1-[2-(3-bromo-4-methoxyphenyl)acetyl]pyrrolidin-3-yl]carbamate has a molecular weight of 413.31 g/mol, XLogP of 3.13, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R)-1-[2-(3-bromo-4-methoxyphenyl)acetyl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 176516114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).