tert-butyl (2R)-2-[(4-bromo-2-chlorophenoxy)methyl]-2-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate

C22H27BrClN3O4 — CID 69419661

IUPACtert-butyl (2R)-2-[(4-bromo-2-chlorophenoxy)methyl]-2-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@]1(COc1ccc(Br)cc1Cl)C(=O)N1CCC[C@H]1C#N
InChIInChI=1S/C22H27BrClN3O4/c1-21(2,3)31-20(29)27-11-5-9-22(27,19(28)26-10-4-6-16(26)13-25)14-30-18-8-7-15(23)12-17(18)24/h7-8,12,16H,4-6,9-11,14H2,1-3H3/t16-,22+/m0/s1
InChIKeyZBHVZXVOOYJBNP-KSFYIVLOSA-N
MW512.83 g/mol
LogP4.77
Rot. Bonds4

About tert-butyl (2R)-2-[(4-bromo-2-chlorophenoxy)methyl]-2-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate

tert-butyl (2R)-2-[(4-bromo-2-chlorophenoxy)methyl]-2-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate (PubChem CID 69419661) has the molecular formula C22H27BrClN3O4 and a molecular weight of 512.83 g/mol. Its IUPAC name is tert-butyl (2R)-2-[(4-bromo-2-chlorophenoxy)methyl]-2-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-2-[(4-bromo-2-chlorophenoxy)methyl]-2-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate
PubChem CID69419661
Molecular FormulaC22H27BrClN3O4
Molecular Weight512.83 g/mol
Exact Mass511.09
IUPAC Nametert-butyl (2R)-2-[(4-bromo-2-chlorophenoxy)methyl]-2-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@]1(COc1ccc(Br)cc1Cl)C(=O)N1CCC[C@H]1C#N
InChIInChI=1S/C22H27BrClN3O4/c1-21(2,3)31-20(29)27-11-5-9-22(27,19(28)26-10-4-6-16(26)13-25)14-30-18-8-7-15(23)12-17(18)24/h7-8,12,16H,4-6,9-11,14H2,1-3H3/t16-,22+/m0/s1
InChIKeyZBHVZXVOOYJBNP-KSFYIVLOSA-N
XLogP4.77
TPSA82.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.83
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl (2S)-2-[(2-chloro-3-pyridinyl)oxymethyl]-2-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate
CID 87826359
tert-butyl (2S,4S)-2-amino-4-(3-chloro-4-cyanophenyl)-2-(2-cyanopyrrolidine-1-carbonyl)pyrrolidine-1-carboxylate
CID 69024324
tert-butyl (2R)-2-cyanopiperidine-1-carboxylate
CID 7019482
(2R)-2-[(3-bromophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylate
CID 7145394
1-(4-bromo-2-methoxybenzoyl)pyrrolidine-2-carbonitrile
CID 115369074
tert-butyl 2-butyl-2-(4-chloro-3-methylbenzoyl)pyrrolidine-1-carboxylate
CID 154472630
(2R)-2-[(2-chlorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylate
CID 6950565
1-[(2-methylpropan-2-yl)oxycarbonyl]-2-[2-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]oxycarbonylphenyl]-2-oxoethyl]pyrrolidine-2-carboxylic acid
CID 150053212
1-O-tert-butyl 2-O-methyl 2-(3-phenoxypropyl)pyrrolidine-1,2-dicarboxylate
CID 113345952
tert-butyl (2R)-2-(4-bromophenyl)pyrrolidine-1-carboxylate
CID 67158206
1-(6-bromonaphthalene-2-carbonyl)pyrrolidine-2-carbonitrile
CID 115353850
1-(5-bromo-2-hydroxybenzoyl)pyrrolidine-2-carbonitrile
CID 107729572

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[(4-bromo-2-chlorophenoxy)methyl]-2-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R)-2-[(4-bromo-2-chlorophenoxy)methyl]-2-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate (CID 69419661) is tert-butyl (2R)-2-[(4-bromo-2-chlorophenoxy)methyl]-2-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-2-[(4-bromo-2-chlorophenoxy)methyl]-2-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-2-[(4-bromo-2-chlorophenoxy)methyl]-2-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@@]1(COc1ccc(Br)cc1Cl)C(=O)N1CCC[C@H]1C#N.
What is the InChIKey of tert-butyl (2R)-2-[(4-bromo-2-chlorophenoxy)methyl]-2-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate?
The InChIKey is ZBHVZXVOOYJBNP-KSFYIVLOSA-N. The full InChI is InChI=1S/C22H27BrClN3O4/c1-21(2,3)31-20(29)27-11-5-9-22(27,19(28)26-10-4-6-16(26)13-25)14-30-18-8-7-15(23)12-17(18)24/h7-8,12,16H,4-6,9-11,14H2,1-3H3/t16-,22+/m0/s1.
What are the key properties of tert-butyl (2R)-2-[(4-bromo-2-chlorophenoxy)methyl]-2-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate?
tert-butyl (2R)-2-[(4-bromo-2-chlorophenoxy)methyl]-2-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate has a molecular weight of 512.83 g/mol, XLogP of 4.77, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-[(4-bromo-2-chlorophenoxy)methyl]-2-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 69419661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).