(4-bromophenyl) carbonochloridate;(4-bromophenyl) 3-phenylpyrrolidine-1-carboxylate;N-ethyl-N-propan-2-ylpropan-2-amine;methane;3-phenylpyrrolidine

C43H56Br2ClN3O4 — CID 160613588

IUPAC(4-bromophenyl) carbonochloridate;(4-bromophenyl) 3-phenylpyrrolidine-1-carboxylate;N-ethyl-N-propan-2-ylpropan-2-amine;methane;3-phenylpyrrolidine
SMILESC.CCN(C(C)C)C(C)C.O=C(Cl)Oc1ccc(Br)cc1.O=C(Oc1ccc(Br)cc1)N1CCC(c2ccccc2)C1.c1ccc(C2CCNC2)cc1
InChIInChI=1S/C17H16BrNO2.C10H13N.C8H19N.C7H4BrClO2.CH4/c18-15-6-8-16(9-7-15)21-17(20)19-11-10-14(12-19)13-4-2-1-3-5-13;1-2-4-9(5-3-1)10-6-7-11-8-10;1-6-9(7(2)3)8(4)5;8-5-1-3-6(4-2-5)11-7(9)10;/h1-9,14H,10-12H2;1-5,10-11H,6-8H2;7-8H,6H2,1-5H3;1-4H;1H4
InChIKeyRFUISMKWCMLRQS-UHFFFAOYSA-N
MW874.20 g/mol
LogP12.15
Rot. Bonds7

About (4-bromophenyl) carbonochloridate;(4-bromophenyl) 3-phenylpyrrolidine-1-carboxylate;N-ethyl-N-propan-2-ylpropan-2-amine;methane;3-phenylpyrrolidine

(4-bromophenyl) carbonochloridate;(4-bromophenyl) 3-phenylpyrrolidine-1-carboxylate;N-ethyl-N-propan-2-ylpropan-2-amine;methane;3-phenylpyrrolidine (PubChem CID 160613588) has the molecular formula C43H56Br2ClN3O4 and a molecular weight of 874.20 g/mol. Its IUPAC name is (4-bromophenyl) carbonochloridate;(4-bromophenyl) 3-phenylpyrrolidine-1-carboxylate;N-ethyl-N-propan-2-ylpropan-2-amine;methane;3-phenylpyrrolidine.

Molecular Properties

Compound Name(4-bromophenyl) carbonochloridate;(4-bromophenyl) 3-phenylpyrrolidine-1-carboxylate;N-ethyl-N-propan-2-ylpropan-2-amine;methane;3-phenylpyrrolidine
PubChem CID160613588
Molecular FormulaC43H56Br2ClN3O4
Molecular Weight874.20 g/mol
Exact Mass871.23
IUPAC Name(4-bromophenyl) carbonochloridate;(4-bromophenyl) 3-phenylpyrrolidine-1-carboxylate;N-ethyl-N-propan-2-ylpropan-2-amine;methane;3-phenylpyrrolidine
SMILESC.CCN(C(C)C)C(C)C.O=C(Cl)Oc1ccc(Br)cc1.O=C(Oc1ccc(Br)cc1)N1CCC(c2ccccc2)C1.c1ccc(C2CCNC2)cc1
InChIInChI=1S/C17H16BrNO2.C10H13N.C8H19N.C7H4BrClO2.CH4/c18-15-6-8-16(9-7-15)21-17(20)19-11-10-14(12-19)13-4-2-1-3-5-13;1-2-4-9(5-3-1)10-6-7-11-8-10;1-6-9(7(2)3)8(4)5;8-5-1-3-6(4-2-5)11-7(9)10;/h1-9,14H,10-12H2;1-5,10-11H,6-8H2;7-8H,6H2,1-5H3;1-4H;1H4
InChIKeyRFUISMKWCMLRQS-UHFFFAOYSA-N
XLogP12.15
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500874.20
LogP ≤ 512.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-bromophenyl) carbonochloridate;(4-bromophenyl) 3-phenylpyrrolidine-1-carboxylate;N-ethyl-N-propan-2-ylpropan-2-amine;methane;3-phenylpyrrolidine?
The IUPAC name of (4-bromophenyl) carbonochloridate;(4-bromophenyl) 3-phenylpyrrolidine-1-carboxylate;N-ethyl-N-propan-2-ylpropan-2-amine;methane;3-phenylpyrrolidine (CID 160613588) is (4-bromophenyl) carbonochloridate;(4-bromophenyl) 3-phenylpyrrolidine-1-carboxylate;N-ethyl-N-propan-2-ylpropan-2-amine;methane;3-phenylpyrrolidine.
What is the SMILES notation for (4-bromophenyl) carbonochloridate;(4-bromophenyl) 3-phenylpyrrolidine-1-carboxylate;N-ethyl-N-propan-2-ylpropan-2-amine;methane;3-phenylpyrrolidine?
The canonical SMILES for (4-bromophenyl) carbonochloridate;(4-bromophenyl) 3-phenylpyrrolidine-1-carboxylate;N-ethyl-N-propan-2-ylpropan-2-amine;methane;3-phenylpyrrolidine is C.CCN(C(C)C)C(C)C.O=C(Cl)Oc1ccc(Br)cc1.O=C(Oc1ccc(Br)cc1)N1CCC(c2ccccc2)C1.c1ccc(C2CCNC2)cc1.
What is the InChIKey of (4-bromophenyl) carbonochloridate;(4-bromophenyl) 3-phenylpyrrolidine-1-carboxylate;N-ethyl-N-propan-2-ylpropan-2-amine;methane;3-phenylpyrrolidine?
The InChIKey is RFUISMKWCMLRQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrNO2.C10H13N.C8H19N.C7H4BrClO2.CH4/c18-15-6-8-16(9-7-15)21-17(20)19-11-10-14(12-19)13-4-2-1-3-5-13;1-2-4-9(5-3-1)10-6-7-11-8-10;1-6-9(7(2)3)8(4)5;8-5-1-3-6(4-2-5)11-7(9)10;/h1-9,14H,10-12H2;1-5,10-11H,6-8H2;7-8H,6H2,1-5H3;1-4H;1H4.
What are the key properties of (4-bromophenyl) carbonochloridate;(4-bromophenyl) 3-phenylpyrrolidine-1-carboxylate;N-ethyl-N-propan-2-ylpropan-2-amine;methane;3-phenylpyrrolidine?
(4-bromophenyl) carbonochloridate;(4-bromophenyl) 3-phenylpyrrolidine-1-carboxylate;N-ethyl-N-propan-2-ylpropan-2-amine;methane;3-phenylpyrrolidine has a molecular weight of 874.20 g/mol, XLogP of 12.15, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromophenyl) carbonochloridate;(4-bromophenyl) 3-phenylpyrrolidine-1-carboxylate;N-ethyl-N-propan-2-ylpropan-2-amine;methane;3-phenylpyrrolidine is sourced from PubChem (CID 160613588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).